Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: A review

Reports on Progress in Physics

Volumn 78, Issue 3, 2015, Pages

  Page, A J ^a   Ding, F ^b   Irle, S ^c   Morokuma, K ^d  

^a UNIVERSITY OF NEWCASTLE   (Australia)

^b HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^c NAGOYA UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

Author keywords

carbon nanotube; density functional theory; grapheme; molecular dynamics; molecular simulation; self assembly

Indexed keywords

EID: 84925797477     PISSN: 00344885     EISSN: None     Source Type: Journal    
DOI: 10.1088/0034-4885/78/3/036501     Document Type: Review

References (391)

1. Smolin L 1997 The Life of the Cosmos (Oxford: Oxford University Press)
2. Saito R, Dresselhaus G and Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press)
3. Kim P, Shi L, Majumdar A and McEuen P L 2001 Phys. Rev. Lett. 87 215502
4. Balandin A A, Ghosh S, Bao W, Calizo I, Teweldebrhan D, Miao F and Lau C N 2008 Nano Lett. 8 902-7
5. Frank S, Poncharal P, Wang Z L and Heer W A D 1998 Science 280 1744-6
6. Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V and Firsov A A 2005 Nature 438 197-200
7. Novoselov K S, Jiang Z, Zhang Y, Morozov S V, Stormer H L, Zeitler U, Maan J C, Boebinger G S, Kim P and Geim A K 2007 Science 315 1379
8. Novoselov K S, McCann E, Morozov S V, Fal'ko V I, Katsnelson M I, Zeitler U, Jiang D, Schedin F and Geim A K 2006 Nat. Phys. 2 177-80
9. Zhang Y B, Tan Y W, Stormer H L and Kim P 2005 Nature 438 201-4
10. Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grivorieva L V and Firsov A A 2004 Science 306 666-9
11. Wong E W, Sheehan P E and Lieber C M 1997 Science 277 1971-5
12. Lee C, Wei X D, Kysar J W and Hone J 2008 Science 321 385-8
13. Lieber C M and Zhang Z 1994 Solid State Phys. 48 349-84
14. Kociak M, Kasumov A Y, Guéron S, Reulet B, Khodos I I, Gorbatov Y B, Volkov V T, Vaccarini L and Bouchiat H 2001 Phys. Rev. Lett. 86 2416-9
15. Nair R R, Blake P, Grigorenko A N, Novoselov K S, Booth T J, Stauber T, Peres N M R and Geim A K 2008 Science 320 1308
16. Reina A, Jia X, Ho J, Nezich D, Son H, Bulovic V, Dresselhaus M S and Kong J 2009 Nano Lett. 9 30-5
17. Bao W, Miao F, Chen Z, Zhang H, Jang W, Dames C and Lau C N 2009 Nat. Nanotechnol. 4 562-6
18. Schedin F, Geim A K, Morozov S V, Hill E W, Blake P, Katsnelson M I and Novoselov K S 2007 Nat. Mater. 6 652-5
19. Yakobson B I and Smalley R E 1997 Am. Sci. 85 324-37
20. Dennler G, Scharber M C and Brabec C J 2009 Adv. Mater. 21 1323-38
21. Hayashi T, Kim Y A, Natsuki T and Endo M 2007 ChemPhysChem 8 999-1004
22. Oriňáková R and Oriňák A 2011 Fuel 90 3123-40
23. Simon P and Gogotsi Y 2008 Nat. Mater. 7 845-54
24. Choi W B et al 1999 Appl. Phys. Lett. 75 3129-31
25. Scarselli M, Castrucci P and Crescenzi M D 2012 J. Phys.: Cond. Matter 24 313202
26. Kuemmeth F, Churchill H O H, Herring P K and Marcus C M 2010 Mater. Today 13 18-26
27. Kauffman D R and Star A 2008 Angew. Chem. Int. Edn. 47 6550-70
28. Kong J, Franklin N R, Zhou C, Chapline M G, Peng S, Cho K and Dai H 2000 Science 287 622-5
29. Chikkaveeraiah B V, Bhirde A A, Morgan N Y, Eden H S and Chen X 2012 ACS Nano 6 6546-61
30. Liu Z, Tabakman S, Welsher K and Dai H 2009 Nano Res. 2 85-120
31. Pollak E, Geng B, Jeon K, Lucas I, Richardson T, Wang F and Kostecki R 2010 Nano Lett. 10 3386-8
32. Burress J, Gadipelli S, Ford J, Simmons J, Zhou W and Yildirim T 2010 Angew. Chem. Int. Edn. 49 8902-4
33. Ji Q, Honma I, Paek S M, Akada M, Hill J P, Vinu A and Ariga K 2010 Angew. Chem. Int. Edn. 49 9737-9
34. Son Y, Cohen M and Louie S 2006 Nature 444 347-9
35. Freitag M 2009 Nat. Nanotechnol. 3 455-7
36. Si Y and Samulski E T 2008 Nano Lett. 8 1679-82
37. Georgakilas V, Otyepka M, Bourlinos A B, Chandra V, Kim N, Kemp K C, Hobza P, Zboril R and Kim K S 2012 Chem. Rev. 112 6156-214
38. Iijima S 1993 Nature 363 603-5
39. Bethune D S, Kiang C H, DeVries M S, Gorman G, Savoy R and Beyers R 1993 Nature 363 605-7
40. Howard J B, McKinnon J T, Makarovsky Y, Lafleur A L and Johnson M E 1991 Nature 352 139-41
41. Shinohara H 2011 personal communication
42. Guo T, Nikolaev P, Thess A, Colbert D T and Smalley R E 1995 Chem. Phys. Lett. 243 49-54
43. Thess A et al 1996 Science 273 483-7
44. Guillard T, Cetout S, Alvarez L, Sauvajol J L, Anglaret E, Bernier P, Flamant G and Laplaze D 1999 Eur. Phys. J. 5 251-6
45. Jose-Yacaman M, Miki-Yoshida M, Rendon L and Santiesteban J G 1993 Appl. Phys. Lett. 62 657-9
46. Walker P L, Rakszawski J F and Imperial G R 1959 J. Phys. Chem. 63 133-40
47. Radushkevich L V and Lukyanovich V M 1952 Zurn Fisic Chim 26 88-95
48. Nikolaev P, Bronikowski M J, Bradley R K, Rohmund F, Colbert D T, Smith K A and Smalley R E 1999 Chem. Phys. Lett. 313 91-7
49. Cheng H M, Li F, Su G, Pan H Y, He L L, Sun X and Dresselhaus M S 1998 Appl. Phys. Lett. 72 3282-4
50. Cheng H M, Li F, Sun X, Brown S D M, Pimenta M A, Marucci A, Dresselhaus G and Dresselhaus M S 1998 Chem. Phys. Lett. 289 602-10
51. Maruyama S, Kojima R, Miyauchi Y, Chiashi S and Kohno M 2002 Chem. Phys. Lett. 360 229-34
52. Hata K, Futaba D N, Mizuno K, Namai T, Yumura M and Iijima S 2004 Science 306 1362-4
53. Amama P B, Pint C L, McJilton L, Kim S M, Stach E A, Murray P T, Hauge R H and Maruyama B 2009 Nano Lett. 9 44-9
54. Ren W C, Li F and Cheng H M 2005 Shell control and growth mechanism of carbon nanotubes by sulfur-enhanced floating catalyst method NASA/Rice University 2nd Workshop on Nucleation and Growth of Single-Wall Carbon Nanotubes (Boerne, TX, 8-12 April 2005)
55. Ago H, Uehara N, Yoshihara N, Tsuji M, Yumura M, Tomonaga N and Setoguchi T 2006 Carbon 44 2912-8
56. Xu Y-Q, Flor E, Schmidt H, Smalley R E and Hauge R H 2006 Appl. Phys. Lett. 89 123116
57. Shukla B, Saito T, Yumura M and Iijima S 2009 Chem. Commun. 2009 3422-4
58. Alexandrescu R, Crunteanu A, Morjan R-E, Morjan F, Rohmund F, Falk L K L, Ledoux G and Huisken F 2003 Infrared Phys. Technol. 44 43-7
59. Meyyappan M, Delzeit L, Cassell A and Hash D 2003 Plasma Sources Sci. Technol. 12 205-16
60. Allen M J, Tung V C and Kaner R B 2009 Chem. Rev. 110 132-45
61. Mattevi C, Kim H and Chhowalla M 2011 J. Mater. Chem. 21 3324-34
62. Batzill M 2012 Surf. Sci. Rep. 67 83-115
63. Bartelt N C and McCarty K F 2012 MRS Bull. 37 1158-65
64. Coleman K S and Edwards R S 2013 Nanoscale 5 38-51
65. Seah C-M, Chai S-P and Mohamed A R 2014 Carbon 70 1-21
66. Hagstrom S, Lyon H B and Somorjai G A 1965 Phys. Rev. Lett. 15 491-3
67. Grant J T and Haas T W 1970 Surf. Sci. 21 76-85
68. Morgan A E and Somorjai G A 1968 Surf. Sci. 12 405-25
69. Shelton J C, Patil H R and Blakely J M 1974 Surf. Sci. 43 493-520
70. Nagashima A, Tejima N and Oshima C 1994 Phys. Rev. B 50 17487-95
71. Eom D, Prezzi D, Rim K T, Zhou H, Lefenfeld M, Xiao S, Nuckolls C, Hybertsen M S, Heinz T F and Flynn G W 2009 Nano Lett. 9 2844-8
72. Sutter P W, Flege J-I and Sutter E A 2008 Nat. Mater. 7 406-11
73. Wang B, Ma X, Caffio M, Schaub R and Li W-X 2010 Nano Lett. 11 424-30
74. Kwon S-Y, Ciobanu C V, Petrova V, Shenoy V B, Bareno J, Gambin V, Petrov I and Kodambaka S 2009 Nano Lett. 9 3985-90
75. Murata Y, Starodub E, Kappes B B, Ciobanu C V, Bartelt N C, McCarty K F and Kodambaka S 2010 Appl. Phys. Lett. 97 143114
76. Yao Y, Li Z, Lin Z, Moon K-S, Agar J and Wong C 2011 J. Phys. Chem. C 115 5232-8
77. Miniussi E et al 2011 Phys. Rev. Lett. 106 216101
78. N'Diaye A T, Coraux J, Plasa T N, Busse C and Michely T 2008 New J. Phys. 10 043033
79. Coraux J, N'Diaye A T, Engler M, Busse C, Wall D, Buckanie N, Heringdorf F J M Z, Gastel R V, Poelsema B and Michely T 2009 New J. Phys. 11 023006
80. Sutter P, Sadowski J T and Sutter E 2009 Phys. Rev. B 80 245411
81. Land T A, Michely T, Behm R J, Hemminger J C and Comsa G 1992 Surf. Sci. 264 261-70
82. Martínez-Galera A J, Brihuega I N and Gómez-Rodríguez J M 2011 Nano Lett. 11 3576-80
83. Oznuluer T, Pince E, Polat E O, Balci O, Salihoglu O and Kocabas C 2011 Appl. Phys. Lett. 98 183101-3
84. Kiraly B, Iski E V, Mannix A J, Fisher B L, Hersam M C and Guisinger N P 2013 Nat. Commun. 4 2804
85. Lee J-H et al 2014 Science 344 286-9
86. Grüneis A and Vyalikh D V 2008 Phys. Rev. B 77 193401
87. Lahiri J, Miller T, Adamska K, Oleynik I I and Batzill M 2011 Nano Lett. 11 518-22
88. Grüneis A, Kummer K and Vyalikh D V 2009 New J. Phys. 11 073050
89. Gao J, Yuan Q, Hu H, Zhao J and Ding F 2011 J. Phys. Chem. C 115 17695-703
90. Cheng D, Barcaro G, Charlier J C, Hou M and Fortunelli A 2011 J. Phys. Chem. C 115 10537-43
91. Xu M, Fujita D, Sagisaka K, Watanabe E and Hanagata N 2011 ACS Nano 5 1522-8
92. Hofmann S et al 2007 Nano Lett. 7 602-8
93. Weatherup R S, Bayer B C, Blume R, Ducati C, Baehtz C, Schlögl R and Hofmann S 2011 Nano Lett. 11 4154-60
94. Li X, Magnuson C W, Venugopal A, Tromp R M, Hannon J B, Vogel E M, Colombo L and Ruoff R S 2011 J. Am. Chem. Soc. 133 2816-9
95. Wood J D, Schmucker S W, Lyons A S, Pop E and Lyding J W 2011 Nano Lett. 11 4547-54
96. Nie S, Wofford J M, Bartelt N C, Dubon O D and McCarty K F 2011 Phys. Rev. B 84 155425
97. Liu W, Li H, Xu C, Khatami Y and Banerjee K 2011 Carbon 49 4122-30
98. Gao L, Guest J R and Guisinger N P 2010 Nano Lett. 10 3512-6
99. Li X, Cai W, Colombo L and Ruoff R S 2009 Nano Lett. 9 4268-72
100. Kumar A, Voevodin A A, Zemlyanov D, Zakharov D N and Fisher T S 2012 Carbon 50 1546-53
101. Hu B, Ago H, Ito Y, Kawahara K, Tsuji M, Magome E, Sumitani K, Mizuta N, Ikeda K and Mizuno S 2012 Carbon 50 57-65
102. Guermoune A, Chari T, Popescu F, Sabri S S, Guillemette J, Skulason H S, Szkopek T and Siaj M 2011 Carbon 49 4204-10
103. Chen S, Ji H, Chou H, Li Q, Li H, Suk J W, Piner R, Liao L, Cai W and Ruoff R S 2013 Adv. Mater. 25 2062-5
104. Sung C-M and Tai M-F 1997 Int. J. Refract. Metals Hard Mater. 15 237-56
105. Gavillet J, Thibault J, Stéphan O, Amara H, Loiseau A, Bichara C, Gaspard J P and Ducastelle F 2004 J. Nanosci. Nanotechnol. 4 346-59
106. Harris P J F 2007 Carbon 45 229-39
107. Dai H, Rinzler A G, Nikolaev P, Thess A, Colbert D T and Smalley R E 1996 Chem. Phys. Lett. 260 471-5
108. Page A J, Ohta Y, Irle S and Morokuma K 2010 Acc. Chem. Res. 43 1375-85
109. Ohta Y, Okamoto Y, Page A J, Irle S and Morokuma K 2009 ACS Nano 3 3413-20
110. Yoshida H, Takeda S, Uchiyama T, Kohno H and Homma Y 2008 Nano Lett. 8 2082-6
111. Moisala A, Nasibulin A G and Kauppinen E I 2003 J. Phys.: Condens. Matter 15 S3011-35
112. Helveg S, Lopez-Cartes C, Sehested J, Hansen P L, Clausen B S, Rostrup-Nielsen J R, Abild-Pedersen F and Norskov J K 2004 Nature 427 426-9
113. Harutyunyan A R, Tokune T and Mora E 2005 Appl. Phys. Lett. 86 153113
114. Harutyunyan A R, Tokune T and Mora E 2005 Appl. Phys. Lett. 87 05191
115. Harutyunyan A R, Tokune T, Mora E, Yoo J-W and Epstein A J 2006 J. Appl. Phys. 100 044321
116. Harutyunyan A R, Mora E, Tokune T, Bolton K, Rosen A, Jiang A, Awasthi N and Curtarolo S 2007 Appl. Phys. Lett. 90 163120
117. Stolojan V, Tison Y, Chen G Y and Silva R 2006 Nano Lett. 6 1837-41
118. Rao R, Pierce N, Liptak D, Hooper D, Sargent G, Semiatin S L, Curtarolo S, Harutyunyan A R and Maruyama B 2013 ACS Nano 7 1100-7
119. Zhang Y, Gomez L, Ishikawa F N, Madaria A, Ryu K, Wang C, Badmaev A and Zhou C 2010 J. Phys. Chem. Lett. 1 3101-7
120. Lacovig P, Pozzo M, Alfe D, Baraldi A and Lizzit S 2009 Phys. Rev. Lett. 103 166101
121. Cui Y, Fu Q, Zhang H and Bao X 2011 Chem. Commun. 47 1470-2
122. Wofford J M, Nie S, McCarty K F, Bartelt N C and Dubon O D 2010 Nano Lett. 10 4890-6
123. Wu W, Jauregui L A, Su Z, Liu Z, Bao J, Chen Y P and Yu Q 2011 Adv. Mater. 23 4898-903
124. Krupke R, Hennrich F, Löhneysen H V and Kappes M M 2003 Science 301 344-7
125. Arnold M S, Green A A, Hulvat J F, Stupp S I and Hersam M C 2006 Nat. Nanotechnol. 1 60-5
126. Strano M S, Dyke C A, Usrey M L, Barone P W, Allen M J, Shan H, Kittrell C, Hauge R H, Tour J M and Smalley R E 2003 Science 301 1519-22
127. Miyata Y, Maniwa Y and Kataura H 2005 J. Phys. Chem. B 110 25-9
128. Vijayaraghavan A et al 2010 ACS Nano 4 2748-54
129. Collins P G, Arnold M S and Avouris P 2001 Science 292 706-9
130. Bachilo S M, Balzano L, Herrera J E, Pompeo F, Resasco D E and Weisman R B 2003 J. Am. Chem. Soc. 125 11186-7
131. Zhu H, Suenaga K, Wei J, Wang K and Wu D 2008 J. Cryst. Growth 310 5473-6
132. Chiang W-H and Mohan Sankaran R 2009 Nat. Mater. 8 882-6
133. Li Y et al 2004 Nano Lett. 4 317-21
134. Qu L, Du F and Dai L 2008 Nano Lett. 8 2682-7
135. Harutyunyan A R, Chen G, Paronyan T M, Pigos E M, Kuznetsov O A, Hewaparakrama K, Kim S M, Zakharov D, Stach E A and Sumanasekera G U 2009 Science 326 116-20
136. Li X L 2007 J. Am. Chem. Soc. 129 15770-1
137. Miyauchi Y, Chiashi S, Murakami Y, Hayashida Y and Maruyama S 2004 Chem. Phys. Lett. 387 198-203
138. Yang F et al 2014 Nature 510 522-4
139. Wang Y, Kim M J, Shan H, Kittrell C, Fan H, Ericson L M, Hwang W-F, Arepalli S, Hauge R H and Smalley R E 2005 Nano Lett. 5 997-1002
140. Yao Y, Feng C, Zhang J and Liu Z 2009 Nano Lett. 9 1673-7
141. Liu J, Wang C, Tu X, Liu B, Chen L, Zheng M and Zhou C 2012 Nat. Commun. 3 1199
142. Liu B, Liu J, Tu X, Zhang J, Zheng M and Zhou C 2013 Nano Lett. 13 4416-23
143. Sanchez-Valencia J R, Dienel T, Groning O, Shorubalko I, Mueller A, Jansen M, Amsharov K, Ruffieux P and Fasel R 2014 Nature 512 61-4
144. Boorum M M, Vasil'ev Y V, Drewello T and Scott L T 2001 Science 294 828-31
145. Scott L T, Boorum M M, McMahon B J, Hagen S, Mack J, Blank J, Wegner H and de Meijere A 2002 Science 295 1500-3
146. Scott L T, Jackson E A, Zhang Q, Steinberg B D, Bancu M and Li B 2011 J. Am. Chem. Soc. 134 107-10
147. Fort E H, Donovan P M and Scott L T 2009 J. Am. Chem. Soc. 131 16006-7
148. Fort E H and Scott L T 2010 Angew. Chem. Int. Edn. 49 6626-8
149. Fort E H and Scott L T 2011 J. Mater. Chem. 21 1373-81
150. Fort E H and Scott L T 2011 Tetrahedron Lett. 52 2051-3
151. Jasti R and Bertozzi C R 2010 Chem. Phys. Lett. 494 1-7
152. Omachi H, Nakayama T, Takahashi E, Segawa Y and Itami K 2013 Nat. Chem. 5 572-6
153. Sisto T J, Tian X and Jasti R 2012 J. Org. Chem. 77 5857-60
154. Omachi H, Matsuura S, Segawa Y and Itami K 2010 Angew. Chem. Int. Edn. 49 10202-5
155. Omachi H, Segawa Y and Itami K 2011 Org. Lett. 13 2480-3
156. Lahiri J, Lin Y, Bozkurt P, Oleynik I and Batzill M 2010 Nat. Nanotechnol. 5 326-9
157. Weatherup R S, Baehtz C, Dlubak B, Bayer B C, Kidambi P R, Blume R, Schlögl R and Hofmann S 2013 Nano Lett. 13 4624-31
158. Vlassiouk I, Regmi M, Fulvio P, Dai S, Datskos P, Eres G and Smirnov S 2011 ACS Nano 5 6069-76
159. Eckmann A, Felten A, Mishchenko A, Britnell L, Krupke R, Novoselov K S and Casiraghi C 2012 Nano Lett. 12 3925-30
160. Zhao J, Deng Q, Bachmatiuk A, Sandeep G, Alexey P, Eckert J and Ruemmeli M H 2014 Science 343 1228-32
161. Bagri A, Kim S-P, Ruoff R S and Shenoy V B 2011 Nano Lett. 11 3917-21
162. Bai J, Zhong X, Jiang S, Huang Y and Duan X 2010 Nat. Nanotechnol. 5 190-4
163. Haberer D et al 2011 Adv. Mater. 23 4497-503
164. Sun Z, James D K and Tour J M 2011 J. Phys. Chem. Lett. 2 2425-32
165. Abell G C 1985 Phys. Rev. B 31 6184-96
166. Tersoff J 1988 Phys. Rev. B 37 6991-7000
167. Tersoff J 1989 Phys. Rev. B 39 5566-8
168. Brenner D W 1990 Phys. Rev. B 42 9458-71
169. Brenner D W 1992 Phys. Rev. B 42 9458-71
170. Brenner D W, Shenderova O A, Harrison J A, Stuart S J, Ni B and Sinnott S B 2002 J. Phys.: Condens. Matter 14 783-802
171. Shibuta Y and Maruyama S 2002 Physica B 323 187-9
172. Shibuta Y and Maruyama S 2003 Chem. Phys. Lett. 382 381-6
173. Ding F, Bolton K and Rosen A 2004 J. Phys. Chem. B 108 17369-77
174. Ding F, Rosen A and Bolton K 2004 Phys. Rev. B 70 075415
175. Ding F, Rosen A and Bolton K 2004 J. Chem. Phys. 121 2775-9
176. Ding F and Bolton K 2006 Nanotechnology 17 543-8
177. Shibuta Y and Maruyama S 2007 Chem. Phys. Lett. 437 218-23
178. Neyts E C, Shibuta Y, van Duin A C T and Bogaerts A 2010 ACS Nano 4 6665-72
179. Neyts E C and Bogaerts A 2009 J. Phys. Chem. C 113 2771-6
180. Zheng G, Irle S, Elstner M and Morokuma K 2004 J. Phys. Chem. A 108 3182-94
181. Irle S, Zheng G, Wang Z and Morokuma K 2006 J. Phys. Chem. B 110 14531-45
182. van Duin A C T, Dasgupta S, Lorant F and Goddard W A III 2001 J. Phys. Chem. A 105 9396-409
183. Qian H-J, van Duin A C T, Morokuma K and Irle S 2011 J. Chem. Theory Comput. 7 2040-8
184. Goddard W, Merinov B, van Duin A, Jacob T, Blanco M, Molinero V, Jang S S and Jang Y H 2006 Mol. Simul. 32 251-68
185. van Duin A C T, Merinov B, Han S S, Dorso C O and Goddard W A III 2008 J. Phys. Chem. A 112 11414-22
186. Senftle T, Janik M and van Duin A C T 2014 J. Phys. Chem. C 118 4967-81
187. Somers W, Bogaerts A, van Duin A C T and Neyts E C 2012 J. Phys. Chem. C 116 20958-65
188. Somers W, Bogaerts A, van Duin A C T, Huygh S, Bal K M and Neyts E C 2013 Catal. Today 211 131-6
189. Liu B, Lusk M T and Ely J F 2012 Surf. Sci. 606 615-23
190. Mueller J E, van Duin A C T and Goddard W A 2010 J. Phys. Chem. C 114 5675-85
191. Mueller J E, van Duin A C T and Goddard W A 2010 J. Phys. Chem. C 114 20028-41
192. Jensen B D, Bandyopadhyay A, Wise K E and Odegard G M 2012 J. Chem. Theory Comput. 8 3003-8
193. Nielson K D, van Duin A C T, Oxgaard J, Deng W-Q and Goddard W A 2004 J. Phys. Chem. A 109 493-9
194. Neyts E C, van Duin A C T and Bogaerts A 2011 J. Am. Chem. Soc. 133 17225-31
195. Meng L, Sun Q, Wang J and Ding F 2012 J. Phys. Chem. C 116 6097-102
196. Xu C H, Wang C Z, Chan C T and Ho K M 1992 J. Phys.: Condens. Matter 4 6047-54
197. Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 53 979-82
198. Diarra M, Zappelli A, Amara H, Ducastelle F and Bichara C 2012 Phys. Rev. Lett. 109 185501
199. Bolton K, Börjesson A, Zhu W, Amara H and Bichara C 2009 Nano Res. 2 774-82
200. Amara H, Roussel J M, Bichara C, Gaspard J P and Ducastelle F 2009 Phys. Rev. B 79 014109
201. Amara H, Bichara C and Ducastelle F 2008 Phys. Rev. Lett. 100 056105
202. Amara H, Bichara C and Ducastelle F 2006 Phys. Rev. B 73 113404
203. Roussel T, Pellenq R J M and Bichara C 2007 Phys. Rev. B 76 235418
204. Amara H, Bichara C and Ducastelle F 2008 J. Nanosci. Nanotechnol. 8 6099-104
205. Karoui S, Amara H, Bichara C and Ducastelle F 2010 ACS Nano 4 6114-20
206. Seifert G, Porezag D and Frauenheim T 1996 Int. J. Quantum Chem. 58 185-92
207. Porezag D, Frauenheim T, Kohler T, Seifert G and Kaschner R 1995 Phys. Rev. B 51 12947-57
208. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, Suhai S and Seifert G 1998 Phys. Rev. B 58 7260-8
209. Chandrakumar K R S, Page A J, Irle S and Morokuma K 2013 J. Phys. Chem. C 117 4238-44
210. Kim J, Page A J, Irle S and Morokuma K 2012 J. Am. Chem. Soc. 134 9311-9
211. Li H-B, Page A J, Irle S and Morokuma K 2012 ChemPhysChem 13 1479-85
212. Ohta Y, Okamoto Y, Irle S and Morokuma K 2009 Carbon 47 1270-5
213. Page A J, Chandrakumar K R S, Irle S and Morokuma K 2011 J. Am. Chem. Soc. 133 621-8
214. Page A J, Chandrakumar K R S, Irle S and Morokuma K 2011 Chem. Phys. Lett. 508 235-41
215. Page A J, Chandrakumar K R S, Irle S and Morokuma K 2011 Phys. Chem. Chem. Phys. 13 15673-80
216. Page A J, Chandrakumar K R S, Wang Y, Irle S and Morokuma K 2011 Mechanisms of single-walled carbon nanotube nucleation, growth and chirality-control: insights from QM/MD simulations Electronic Properties of Carbon Nanotubes ed J M Marulanda (Rijeka: Intech)
217. Page A J, Wang Y, Li H-B, Irle S and Morokuma K 2013 J. Phys. Chem. C 117 14858-64
218. Page A J, Irle S and Morokuma K 2010 J. Phys. Chem. C 114 8206-11
219. Page A J, Minami S, Ohta Y, Irle S and Morokuma K 2010 Carbon 48 3014-26
220. Page A J, Ohta Y, Okamoto Y, Irle S and Morokuma K 2009 J. Phys. Chem. C 113 20198-207
221. Page A J, Yamane H, Ohta Y, Irle S and Morokuma K 2010 J. Am. Chem. Soc. 132 15699-707
222. Wang Y, Page A J, Nishimoto Y, Qian H-J, Morokuma K and Irle S 2011 J. Am. Chem. Soc. 133 18837-42
223. Ohta Y, Okamoto Y, Irle S and Morokuma K 2008 ACS Nano 2 1437-44
224. Wang Z, Irle S, Zheng G, Kusunoki M and Morokuma K 2007 J. Phys. Chem. C 111 12960-72
225. Ohta Y, Okamoto Y, Irle S and Morokuma K 2008 J. Phys. Chem. C 113 159-69
226. Zheng G, Irle S and Morokuma K 2006 J. Nanosci. Nanotechnol. 6 1259-70
227. Elstner M, Hobza P, Frauenheim T, Suhai S and Kaxiras E 2001 J. Chem. Phys. 114 5149-55
228. Gaus M, Cui Q and Elstner M 2011 J. Chem. Theory Comput. 7 931-48
229. Wanko M, Hoffmann M, Strodel P, Koslowski A, Thiel W, Neese F, Frauenheim T and Elstner M 2005 J. Phys. Chem. B 109 3606-16
230. Wierzbowska M, Dominiak A and Tokar K 2013 Phys. Chem. Chem. Phys. 15 8805-10
231. Wang L, Zhang X, Chang H L W, Yan F and Ding F 2013 J. Am. Chem. Soc. 135 4476-82
232. Toyoda K, Nozawa K, Matsukawa N and Yoshii S 2013 J. Phys. Chem. C 117 8156-60
233. Chen W, Chen H, Lan H, Cui P, Schulze T P, Zhu W and Zhang Z 2012 Phys. Rev. Lett. 109 265507
234. Hwang J et al 2012 ACS Nano 7 385-95
235. Vinogradov N A et al 2012 Phys. Rev. Lett. 109 026101
236. Shu H, Chen X, Tao X and Ding F 2012 ACS Nano 6 3243-50
237. Jacobson P, Stöger B, Garhofer A, Parkinson G S, Schmid M, Caudillo R, Mittendorfer F, Redinger J and Diebold U 2012 ACS Nano 6 3564-72
238. Riikonen S, Krasheninnikov A V, Halonen L and Nieminen R M 2012 J. Phys. Chem. C 116 5802-9
239. Nilsson L, Andersen M, Bjerre J, Balog R, Hammer B, Hornekær L and Stensgaard I 2012 Surf. Sci. 606 464-9
240. Fan L, Li Z, Xu Z, Wang K, Wei J, Li X, Zou J, Wu D and Zhu H 2011 AIP Adv. 1 032145-9
241. Luo Z, Kim S, Kawamoto N, Rappe A M and Johnson A T C 2011 ACS Nano 5 9154-60
242. Günther S, Dänhardt S, Wang B, Bocquet M L, Schmitt S and Wintterlin J 2011 Nano Lett. 11 1895-900
243. Jeon I, Yang H, Lee S-H, Heo J, Seo D H, Shin J, Chung U I, Kim Z G, Chung H-J and Seo S 2011 ACS Nano 5 1915-20
244. Gavillet J, Loiseau A, Journet C, Willaime F, Ducastelle F and Charlier J-C 2001 Phys. Rev. Lett. 87 275504
245. Raty J-Y, Gygi F and Galli G 2005 Phys. Rev. Lett. 95 096103
246. Wang H, Wei L, Ren F, Wang Q, Pfefferle L D, Haller G L and Chen Y 2012 ACS Nano 7 614-26
247. Bolton K, Zhu W and rjesson A 2012 J. Comput. Theor. Nanosci. 9 819-25
248. Yuan Q, Hu H and Ding F 2011 Phys. Rev. Lett. 107 156101
249. Duan H, Ros N A, Harutyunyan A, Curtarolo S and Bolton K 2008 J. Nanosci. Nanotechnol. 8 6170-7
250. Diego A G-G and Perla B B 2008 Nanotechnology 19 485604
251. Börjesson A, Zhu W, Amara H, Bichara C and Bolton K 2009 Nano Lett. 9 1117-20
252. Zhu W, Börjesson A and Bolton K 2010 Carbon 48 470-8
253. Börjesson A and Bolton K 2010 J. Phys. Chem. C 114 18045-50
254. Lee G-D, Han S, Yu J and Ihm J 2002 Phys. Rev. B 66 081403
255. Ding F, Harutyunyan A R and Yakobson B I 2009 Proc. Natl Acad. Sci. 106 2506-9
256. Reich S, Li L and Robertson J 2005 Phys. Rev. B 72 165423
257. Oguri T, Shimamura K, Shibuta Y, Shimojo F and Yamaguchi S 2014 Chem. Phys. Lett. 595-596 185-91
258. Li H-B, Page A J, Irle S and Morokuma K 2013 J. Phys. Chem. Lett. 4 3176-80
259. Ci L, Xu Z, Wang L, Gao W, Ding F, Kelly K, Yakobson B and Ajayan P 2008 Nano Res. 1 116-22
260. Roussel T, Pellenq R J M and Bichara C 2007 Phys. Rev. B 76 235418
261. Alder B J and Wainwright T E 1957 J. Chem. Phys. 27 1208-9
262. Rahman A 1964 Phys. Rev. 136 A405-11
263. Swope W C, Andersen H C, Berens P H and Wilson K R 1982 J. Chem. Phys. 76 637-49
264. Andersen H C 1980 J. Chem. Phys. 72 2384-93
265. Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A and Haak J R 1984 J. Chem. Phys. 81 3684-90
266. Woodcock L V 1971 Chem. Phys. Lett. 10 257-61
267. Hoover W G 1985 Phys. Rev. A 31 1695-7
268. Martyna G J, Klein M and Tuckerman M 1992 J. Chem. Phys. 97 2635-43
269. Martyna G J, Tuckerman M E, Tobias D J and Klein M L 1996 Mol. Phys. 87 1117-57
270. Nose S 1984 J. Chem. Phys. 81 511-9
271. Ding F, Rosén A and Bolton K 2004 Chem. Phys. Lett. 393 309-13
272. Amara H, Bichara C and Ducastelle F 2008 Surf. Sci. 602 77-83
273. Okamoto Y, Kawamura F, Ohta Y, Page A J, Irle S and Morokuma K 2011 J. Comput. Theor. Nanosci. 8 1755-63
274. Li H-B, Page A J, Irle S and Morokuma K 2013 J. Phys. Chem. Lett. 4 2323-7
275. Wang Y, Gao X, Qian H-J, Ohta Y, Wu X, Eres G, Morokuma K and Irle S 2014 Carbon 72 22-37
276. Eres G, Rouleau C M, Yoon M, Puretzky A A, Jackson J J and Geohegan D B 2009 J. Phys. Chem. C 113 15484-91
277. Takagi D, Hibino H, Suzuki S, Kobayashi Y and Homma Y 2007 Nano Lett. 7 2272-5
278. Steiner S A et al 2009 J. Am. Chem. Soc. 131 12144-54
279. Takagi D, Kobayashi Y and Homma Y 2009 J. Am. Chem. Soc. 131 6922-3
280. Bachmatiuk A et al 2009 ACS Nano 3 4098-104
281. Huang S, Cai Q, Chen J, Qian Y and Zhang L 2009 J. Am. Chem. Soc. 131 2094-5
282. Liu B, Ren W, Liu C, Sun C-H, Gao L, Li S, Jiang C and Cheng H-M 2009 ACS Nano 3 3421-30
283. Liu H, Takagi D, Chiashi S and Homma Y 2010 Carbon 48 114-22
284. Kusunoki M, Rokkaku M and Suzuki T 1997 Appl. Phys. Lett. 71 2620-2
285. Ding F, Bolton K and Rosen A 2006 Comput. Mater. Sci. 35 243-6
286. Wen Y-H, Zhang Y, Zheng J-C, Zhu Z-Z and Sun S-G 2009 J. Phys. Chem. C 113 20611-7
287. Puri P and Yang V 2007 J. Phys. Chem. C 111 11776-83
288. Shibuta Y and Suzuki T 2010 Chem. Phys. Lett. 498 323-7
289. Shibuta Y and Suzuki T 2011 Chem. Phys. Lett. 502 82-6
290. Persson A I, Larsson M W, Stenstrom S, Ohlsson B J, Samuelson L and Wallenberg L R 2004 Nat. Mater. 3 677-81
291. Wen C Y, Reuter M C, Tersoff J, Stach E A and Ross F M 2009 Nano Lett. 10 514-9
292. Campos L C, Tonezzer M, Ferlauto A S, Grillo V, Magalhães-Paniago R, Oliveira S, Ladeira L O and Lacerda R G 2008 Adv. Mater. 20 1499-504
293. Kiang C-H and Goddard W A III 1996 Phys. Rev. Lett. 76 2515-8
294. Charlier J-C, De Vita A, Blase X and Car R 1997 Science 275 647-9
295. Saito R, Dresselhaus G and Dresselhaus M S 1992 Chem. Phys. Lett. 195 537-42
296. Lee Y H, Kim S G and Tomanek D 1997 Phys. Rev. Lett. 78 2393-6
297. Charlier J C, Amara H and Lambin P 2007 ACS Nano 1 202-7
298. Zhao J, Martinez-Limia A and Balbuena P B 2005 Nanotechnology 16 S575-81
299. Gomez-Gualdron D A, McKenzie G D, Alvarado J F J and Balbuena P B 2012 ACS Nano 6 720-35
300. Shariat M, Shokri B and Neyts E C 2013 Chem. Phys. Lett. 590 131-5
301. Neyts E C, Ostrikov K, Han Z J, Kumar S, van Duin A C T and Bogaerts A 2013 Phys. Rev. Lett. 110 065501
302. Mora E, Pigos J M, Ding F, Yakobson B I and Harutyunyan A R 2008 J. Am. Chem. Soc. 130 11840-1
303. Journet C, Picher M and Jourdain V 2012 Nanotechnology 23 142001
304. Yifeng F, Si C, Bielecki J, Matic A, Teng W, Li-Lei Y and Liu J 2012 Mater. Lett. 72 78-80
305. Ilinich G N, Moroz B L, Rudina N A, Prosvirin I P and Bukhtiyarov V I 2012 Carbon 50 1186-96
306. Zhou W, Han Z, Wang J, Zhang Y, Jin Z, Sun X, Zhang Y, Yan C and Li Y 2006 Nano Lett. 6 2987-90
307. Takagi D, Homma Y, Hibino H, Suzuki S and Kobayashi Y 2006 Nano Lett. 6 2642-5
308. Bhaviripudi S, Mile E, Steiner S A, Zare A T, Dresselhaus M S, Belcher A M and Kong J 2007 J. Am. Chem. Soc. 129 1516-7
309. Abild-Pedersen F, Nørskov J K, Rostrup-Nielsen J R, Sehested J and Helveg S 2006 Phys. Rev. B 73 115419
310. Hofmann S, Csanyi G, Ferrari A C, Payne M C and Robertson J 2005 Phys. Rev. Lett. 95 036101
311. Abild-Pedersen F, Lytken O, Engbaek J, Nielsen G, Chorkendorff I and Norskov J K 2005 Surf. Sci. 590 127-37
312. Robertson J, Hofmann S, Cantoro M, Parvez A, Ducati C, Zhong G, Sharma R and Mattevi C 2008 J. Nanosci. Nanotechnol. 8 6105-11
313. Ikeda M, Yamasaki T and Kaneta C 2010 J. Phys.: Condens. Matter 22 384214
314. Nave S and Jackson B 2007 Phys. Rev. Lett. 98 173003
315. Sorescu D C 2006 Phys. Rev. B 73 155420
316. Nave S and Jackson B 2009 J. Chem. Phys. 130 054701
317. Nave S, Tiwari A K and Jackson B 2010 J. Chem. Phys. 132 054705
318. Kratzer P, Hammer B and Norskov J K 1996 J. Chem. Phys. 105 5595-604
319. Jiang D E and Carter E A 2003 Phys. Rev. B 67 214103
320. Mokrousov Y, Bihlmayer G and Blugel S 2005 Phys. Rev. B 72 045402
321. Wen Q, Zhang R, Qian W, Wang Y, Tan P, Nie J and Wei F 2010 Chem. Mater. 22 1294-6
322. Zheng L X et al 2004 Nat. Mater. 3 673-6
323. Kang S J, Kocabas C, Ozel T, Shim M, Pimparkar N, Alam M A, Rotkin S V and Rogers J A 2007 Nat. Nanotechnol. 2 230-6
324. Ding L, Tselev A, Wang J, Yuan D, Chu H, McNicholas T P, Li Y and Liu J 2009 Nano Lett. 9 800-5
325. Rao R, Liptak D, Cherukuri T, Yakobson B I and Maruyama B 2012 Nat. Mater. 11 213-6
326. Bachilo S M, Strano M S, Kittrell C, Hauge R H, Smalley R E and Weisman R B 2002 Science 298 2361-6
327. Sato Y, Yanagi K, Miyata Y, Suenaga K, Kataura H and Lijima S 2008 Nano Lett. 8 3151-4
328. Fouquet M, Bayer B C, Esconjauregui S, Blume R, Warner J H, Hofmann S, Schlogl R, Thomsen C and Robertson J 2012 Phys. Rev. B 85 235411
329. Dresselhaus M S, Dresselhaus G and Avouris P 2001 Carbon Nanotubes (Berlin: Springer)
330. Hirth J and Lothe J 1982 Theory of Dislocations (New York: Wiley)
331. Burton W K, Cabrera N and Frank F C 1949 Nature 163 398-9
332. Watson J 1980 The Double Helix (New York: Norton & Co.)
333. Luo Z, Pfefferle L D, Haller G L and Papadimitrakopoulos F 2006 J. Am. Chem. Soc. 128 15511-6
334. Hirahara K, Kociak M, Bandow S, Nakahira T, Itoh K, Saito Y and Iijima S 2006 Phys. Rev. B 73 195420
335. Bandow S, Asaka S, Saito Y, Rao A M, Grigorian L, Richter E and Eklund P C 1998 Phys. Rev. Lett. 80 3779-82
336. Jiang H, Brown D P, Nikolaev P, Nasibulin A G and Kauppinen E I 2008 Appl. Phys. Lett. 93 141903
337. Chen Y et al 2007 ACS Nano 1 327-36
338. Artyukhov V I, Penev E S and Yakobson B I 2014 Nat. Commun. 5 4892
339. Ouyang M, Huang J-L, Cheung C L and Lieber C M 2001 Science 291 97-100
340. Chen H, Zhu W G and Zhang Z Y 2010 Phys. Rev. Lett. 104 186101
341. Gao J F, Yip J, Zhao J J, Yakobson B I and Ding F 2011 J. Am. Chem. Soc. 133 5009-15
342. Yuan Q, Xu Z, Yakobson B I and Ding F 2012 Phys. Rev. Lett. 108 245505
343. Wang X S, Li Q Q, Xie J, Jin Z, Wang J Y, Li Y, Jiang K L and Fan S S 2009 Nano Lett. 9 3137-41
344. Diarra M, Amara H, Bichara C and Ducastelle F 2012 Phys. Rev. B 85 245446
345. Yuan Q, Gao J, Shu H, Zhao J, Chen X and Ding F 2012 J. Am. Chem. Soc. 134 2970-5
346. Chen S Y, Miao H Y, Lue J T and Ouyang M S 2004 J. Phys. D: Appl. Phys. 37 273-9
347. Cassell A M, Raymakers J A, Kong J and Dai H 1999 J. Phys. Chem. B 103 6484-92
348. Zhang Y, Li Y, Kim W, Wang D and Dai H 2002 Appl. Phys. A 74 325-8
349. Nasibulin A G, Pikhitsa P V, Jiang H and Kauppinen E I 2005 Carbon 43 2251-7
350. Li Y, Kim W, Zhang Y, Rolandi M, Wang D and Dai H 2001 J. Phys. Chem. B 105 11424-31
351. Fiawoo M F C, Bonnot A M, Amara H, Bichara C, Thibault-Pénisson J and Loiseau A 2012 Phys. Rev. Lett. 108 195503
352. Lu C and Liu J 2006 J. Phys. Chem. B 110 20254-7
353. Moseler M, Cervantes-Sodi F, Hofmann S, Csányi G and Ferrari A C 2010 ACS Nano 4 7587-95
354. Saito Y, Okuda M, Tomita M and Hayashi T 1995 Chem. Phys. Lett. 236 419-26
355. Kataura H, Kumazawa Y, Maniwa Y, Ohtsuka Y, Sen R, Suzuki S and Achiba Y 2000 Carbon 38 1691-7
356. Gorbunov A, Jost O, Pompe W and Graff A 2002 Carbon 40 113-8
357. Ribas M A, Ding F, Balbuena P B and Yakobson B I 2009 J. Chem. Phys. 131 224501-7
358. Puretzky A A, Geohegan D B, Jesse S, Ivanov I N and Eres G 2005 Appl. Phys. A 81 223-40
359. Reich S, Li L and Roberson J 2006 Chem. Phys. Lett. 421 469-72
360. Börjesson A, Curtarolo S, Harutyunyan A R and Bolton K 2008 Phys. Rev. B 77 115450
361. Penev E S, Arthyukhov V I and Yakobson B I 2014 ACS Nano 8 1899-906
362. Munoz R and Gómez-Aleixandre C 2013 Chem. Vap. Deposition 19 297-322
363. Wang Y, Page A J, Li H-B, Qiang H-J, Jiao M-G, Wu Z-J, Morokuma K and Irle S 2014 Nanoscale 6 140-4
364. Weatherup R S, Dlubak B and Hofmann S 2012 ACS Nano 6 9996-10003
365. Li H-B, Page A J, Hettich C, Aradi B, Köhler C, Frauenheim T, Irle S and Morokuma K 2014 Chem. Sci. 5 3493-500
366. Robertson J 2012 J. Mater. Chem. 22 19858-62
367. Kozlov S M, Vines F and Görling A 2012 J. Phys. Chem. C 116 7360-6
368. Zhang X, Wang L, Xin J, Yakobson B I and Ding F 2014 J. Am. Chem. Soc. 136 3040-7
369. Jiao M, Qian H, Page A, Li K, Wang Y, Wu Z, Irle S and Morokuma K 2014 J. Phys. Chem. C 118 11078-84
370. Li H-B, Page A J, Wang Y, Irle S and Morokuma K 2012 Chem. Commun. 48 7937-9
371. Rocquefelte X, Rignanese G M, Meunier V, Terrones H, Terrones M and Charlier J C 2004 Nano. Lett. 4 805-10
372. Terrones H, Terrones M, Hernández E, Grobert N, Charlier J C and Ajayan P M 2000 Phys. Rev. Lett. 84 1716-9
373. Stone A J and Wales D J 1986 Chem. Phys. Lett. 128 501-3
374. Neyts E C, van Duin A C T and Bogaerts A 2013 Nanoscale 5 7250-5
375. Liu Y, Dobrinsky A and Yakobson B I 2010 Phys. Rev. Lett. 105 235502
376. Artyukhov V I, Liu Y and Yakobson B I 2012 Proc. Natl Acad. Sci. USA 109 15136-40
377. Tian J, Cao H, Wu W, Yu Q and Chen Y P 2011 Nano Lett. 11 3663-8
378. Geng D, Wu B, Guo Y, Huang L, Xue Y, Chen J, Yu G, Jiang L, Hu W and Liu Y 2012 Proc. Natl Acad. Sci. USA 109 7992-6
379. Koskinen P, Malola S and Häkkinen H 2009 Phys. Rev. B 80 073401
380. Lee G-D, Wang C Z, Yoon E, Hwang N-M and Ho K M 2010 Phys. Rev. B 81 195419
381. Voter A F 1998 Phys. Rev. B 57 R13985-8
382. Sugita Y and Okamoto Y 1999 Chem. Phys. Lett. 314 141-51
383. Becker K E and Fichthorn K A 2006 J. Chem. Phys. 125 184706
384. Miron R A and Fichthorn K A 2003 J. Chem. Phys. 119 6210-6
385. Miron R A and Fichthorn K A 2004 Phys. Rev. Lett. 93 128301
386. Miron R A and Fichthorn K A 2005 Phys. Rev. B 72 035415
387. Laio A and Parrinello M 2002 Proc. Natl Acad. Sci. 99 12562-6
388. Voter A F 1997 Phys. Rev. Lett. 78 3908-11
389. Sorensen M R and Voter A F 2000 J. Chem. Phys. 112 9599-606
390. Shim Y, Borovikov V, Uberuaga B P, Voter A F and Amar J G 2008 Phys. Rev. Lett. 101 116101
391. Lu C-Y, Makarov D E and Henkelman G 2010 J. Chem. Phys. 133 201101