First principles calculations of the optical properties of C xNy single walled nanotubes

Nanotechnology

Volumn 20, Issue 17, 2009, Pages

  Jana, Debnarayan ^a   Chakraborti, Anirban ^b   Chen, Li Chyong ^c   Chen, Chun Wei ^c,e   Chen, Kuei Hsien ^d  

^a UNIVERSITY OF CALCUTTA   (India)

^b BANARAS HINDU UNIVERSITY   (India)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^d INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^e ECOLE CENTRALE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; ABSORPTION COEFFICIENTS; CONCENTRATION OF; DENSITY FUNCTIONAL THEORY CALCULATIONS; FIRST-PRINCIPLES CALCULATIONS; HIGHER FREQUENCIES; LONG-WAVELENGTH LIMITS; LOSS FUNCTIONS; MAXIMUM VALUES; NON-LINEAR; NORMAL INCIDENCES; PARALLEL POLARIZATIONS; PLASMA RESONANCES; SINGLE WALLED NANOTUBES; STEP FUNCTIONS;

BOND LENGTH; CONCENTRATION (PROCESS); DENSITY FUNCTIONAL THEORY; OPTICAL PROPERTIES; POLARIZATION; RESONANCE; SINGLE-WALLED CARBON NANOTUBES (SWCN);

CARBON NANOTUBES;

NITROGEN; SINGLE WALLED NANOTUBE;

AB INITIO CALCULATION; ABSORPTION; ARTICLE; CHEMICAL BOND; CONCENTRATION (PARAMETERS); DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; ELECTROMAGNETIC FIELD; INCIDENCE; OPTICAL RESOLUTION; POLARIZATION; PRIORITY JOURNAL; SPECTRAL SENSITIVITY;

EID: 65549157172     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/20/17/175701     Document Type: Article

References (62)

1. Iijima S 1991 Helical microtubules of graphitic carbon Nature 354 56-8 (Pubitemid 21896780)
2. Saito R, Dresselhaus G and Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press)
3. Reich S, Thomsen C and Maulzsch J 2004 Carbon Nanotubes: Basic Concepts and Physical Properties (Weinheim: Wiley-VCH)
4. Czrew R et al 2001 Identification of electron donor states in N-doped carbon nanotubes Nano Lett. 1 457-60 (Pubitemid 33673965)
5. Stephane O et al 1994 Doping graphitic and carbon nanotube structures with boron and nitrogen Science 266 1683-5
6. Borowiak-Palen E, Pichler T, Fuentes G G, Bendjemil B, Liu X, Graff A, Kalenczuk R J, Knupfer M and Fink J 2003 Efficient production of B-substituted single wall carbon nanotubes Chem. Phys. Lett. 378 516
7. Borowiak-Palen E, Pichler T B, Liu X, Graff A, Kalenczuk R J, Knupfer M and Fink J 2004 Synthesis and electronic properties of B-doped single wall carbon nanotubes Carbon 42 1123-6
8. Gai Pratibha L, Stephane O, McGuire K, Rao Apparao M, Dresselhaus M S, Dresselhaus G and Colliex C 2004 Structural systematics in boron-doped single wall carbon nanotubes J. Mater. Chem. 14 669-75
9. Picher T et al 2003 Electronic structure and optical properties of boron doped single wall carbon nanotubes AIP Conf. Proc. 685 361-5
10. 3 single-wall nanotubes upon boron substitution of carbon nanotubes Phys. Rev. B 69 245403-9
11. Borowiak-Palen E, Picher T, Fuentes G G, Graff A, Kalenczuk R J, Knupfer M and Fink J 2003 Production and characterization of MWBNNT and B-doped SWCNT AIP Conf. Proc. 685 374-7
12. Graff A, Gemming T, Borowiak-Palen E, Ritschel M, Picher T, Knupfer M and Leonhardt A 2003 Analytical TEM investigation of B doped carbon and BN nanotubes Microsc. Microanal. 9 178-9 (Pubitemid 37283804)
13. Wang R, Zhang D, Zhang Y and Liu C 2006 Boron doped carbon nanotubes serving as a novel chemical sensor for formaldehyde J. Phys. Chem. B 110 18267-71 (Pubitemid 44547330)
14. Sun C-L, Wang H-W, Hayashi M, Chen L-C and Chen K-H 2006 Atomic scale deformation in N-doped carbon nanotubes J. Am. Chem. Soc. 128 8368-9
15. Chen L-C et al 2002 Controlling steps during early stages of the aligned growth of carbon nanotubes using microwave plasma enhanced chemical vapor deposition Adv. Funct. Mater. 12 687-92 (Pubitemid 35354529)
16. x nanotubes with high electrochemical activity Chem. Mater. 17 3749-53
17. z nanotubules Phys. Rev. B 51 11229-32
18. z nanotubes by a substitution-reaction route Chem. Phys. Lett. 346 368-72 (Pubitemid 33628494)
19. Liu Y and Guo H 2004 Current distribution in B- and N-doped carbon nanotubes Phys. Rev. B 69 115401-7
20. Zhou Z, Gao X, Yan J and Song D 2006 Doping effects of B and N on hydrogen adsorption in single wall carbon nanotubes through density functional calculations Carbon 44 939-47 (Pubitemid 43064010)
21. Zhang Z and Cho K 2007 Ab initio study of hydrogen interaction with pure and nitrogen doped carbon nanotubes Phys. Rev. B 75 75420-6
22. Kong J et al 2000 Nanotube molecular wires as chemical sensors Science 287 622-5 (Pubitemid 30070903)
23. Peng S and Cho K 2003 Ab initio study of doped carbon nanotube sensors Nano Lett. 3 513-7 (Pubitemid 37140654)
24. 2 sensors Carbon 45 2105-10 (Pubitemid 47238057)
25. Yamanioto Y, Kamimura T and Matsumoto K 2005 Nitrogen doping of single walled carbon nanotube by using mass separated low energy ion beams Japan. J. Appl. Phys. 44 1611-4
26. Loponen T, Krasheninnikov A V, Kaukonen M and Nieminen R M 2006 Nitrogen doped carbon nanotubes under electron irradiation simulated with a tight-binding model Phys. Rev. B 74 73409-13
27. Carrero-Sainchez J C et al 2006 Biocompatibility and toxicological studies of carbon nanotubes doped with nitrogen Nano Lett. 6 1609-16 (Pubitemid 44327519)
28. He M, Zhou S, Zhang J, Liu Z and Robinson C 2005 CVD growth of N-doped carbon nanotubes on Silicon substrate and its mechanism J. Phys. Chem. B 109 9275-9
29. Lee Y T et al 2003 Growth of vertically aligned nitrogen doped carbon nanotubes: control of nitrogen content over the temperature range 900-1100 °C J. Phys. Chem. B 107 12958-63
30. Chan L H et al 2004 Resolution of the binding configuration in nitrogen-doped carbon nanotubes Phys. Rev. B 70 125408-15
31. Ray S C et al 2007 Electronic structures and bonding properties of chlorine-treated nitrogenated carbon nanotubes: x-ray absorption and scanning photo electron microscopy studies Appl. Phys. Lett. 90 12107-9 (Pubitemid 46738096)
32. Kim S Y, Lee J, Na C W, Park J, Seo K and Kim B 2005 N doped double-walled carbon nanotubes synthesized by chemical vapour deposition Chem. Phys. Lett. 413 300-5
33. Tang C, Bando Y, Goldberg D and Xu F 2004 Structure and nitrogen incorporation of carbon nanotubes synthesized by catalytic pyrolysis of dimethylformamide Carbon 42 2625-33
34. Cao L M, Zhang X Y, Gao C X, Kang W K, Zhang Z L and Zhang Z 2003 High-concentration nitrogen-doped carbon nanotube arrays Nanotechnolgy 14 931-4
35. Maldonado S, Morin S and Stevensen K J 2006 Structure, composition and chemical reactivity of carbon nanotubes by selective nitrogen doping Carbon 44 1429-37
36. Ewels C P and Glerup M 2005 Nitrogen doping in carbon nanotubes J. Nanosci. Nanotechnol. 5 1345-63 (Pubitemid 44651995)
37. Terrones M et al 2004 New direction in nanotube science Mater. Today 7 30-45
38. Yang Q, Xu W, Tomita A and Kyotani T 2005 The template synthesis of double coaxial carbon nanotubes with nitrogen doped and boron doped multiwalls J. Am. Chem. Soc. 127 8956-57 (Pubitemid 40897580)
39. Sharma R B, Late D J, Joag D S, Govindaraj A and Rao C N R 2006 Field emission properties of boron and nitrogen doped carbon nanotubes Chem. Phys. Lett. 428 102-8 (Pubitemid 44279648)
40. Point S, Minea T, Bouchet-Fabre B, Granier A and Turban G 2005 XPS and NEXAFS characterization of plasma deposited vertically aligned N-doped MWCNT Diamond Relat. Mater. 14 891-5
41. Misra A, Tyagi Pawan K, Singh M K and Misra D S 2006 FTIR studies of nitrogen doped carbon nanotubes Diamond Relat. Mater. 15 385-8
42. Miyamoto Y, Cohen M L and Louie S G 1997 Theoretical investigation of graphitic carbon nitride and possible tubule forms Solid State Commun. 102 605-8 (Pubitemid 127415978)
43. x nanotubes Chem. Phys. Lett. 386 137-43
44. Machon M, Reich S, Thomsen C, Sanchez-Portal D and Ordejon P 2002 Ab initio calculations of the optical properties of 4 -diamater single-walled nanotubes Phys. Rev. B 66 155410-5
45. Yang X P, Weng H M and Dong J 2003 Optical properties of 4 single-walled carbon nanotubes inside zeolite channels studied from first principles calculations Eur. Phys. J. B 32 345-50
46. Liu H J and Chan C T 2002 Properties of 4 carbon nanotubes from first-principles calculations Phys. Rev. B 66 115416-20
47. Guo G Y, Chen K C, Wang D-S and Duan C-G 2004 Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations Phys. Rev. B 69 205416-26
48. y single wall nanotubes Carbon 45 1482-91 (Pubitemid 46829021)
49. y nano-composite system Indian J. Phys. 81 41-5
50. y single wall nanotubes: a first principles approach Asian J. Phys. at press
51. Segall M D et al 2002 First-principles simulations: ideas, illustration and the CASTEP code J. Phys.: Condens. Matter 14 2717-44 (Pubitemid 34288361)
52. Perdew J P, Berke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8 (Pubitemid 126631804)
53. Monkhorst H J and Pack J D 1992 Special points for Brillouin-zone integrations Phys. Rev. B 13 5188-92
54. Yu S S, Wen Q B, Zheng W T and Jiang Q 2007 Effects of doping nitrogen atoms on the structure and electronic properties of zig-zag single walled carbon nanotubes through first-principles calculations Nanotechnology 18 165702-9 (Pubitemid 46631172)
55. Zhao M, Xia Y, Lewis J P and Zhang R 2003 First-principles calculations for nitrogen-containing single walled carbon nanotubes J. Appl. Phys. 94 2389-402
56. Zhang G, Duan W H and Gu B L 2002 Effect of substitutional atoms in the tip on field emission properties of capped carbon nanotubes Appl. Phys. Lett. 80 2589-91
57. Landau L D and Lifshitz E M 1984 Electrodynamics of Continuous Media (New York: Pergamon) pp58-9
58. Benedict L X, Louie S G and Cohen M L 1995 Static polarizablities of single-wall carbon nanotubes Phys. Rev. B 52 8541-9
59. Picher T, Knupfer M, Golden M S, Fink J, Rinzler A and Smalley R E 1998 Localized and delocalized electronic states in single-wall carbon nanotubes Phys. Rev. Lett. 80 4729-32 (Pubitemid 128622059)
60. Krupke R, Henrich F, von Löhneysen H and Kappes M M 2003 Separation of metallic from semiconducting single-walled carbon nanotubes Science 301 344-7 (Pubitemid 36877063)
61. Marinopoulos A G, Reining L, Rubio A and Vast N 2003 Optical and loss spectra of carbon nanotubes: depolarization effects and intertube interactions Phys. Rev. Lett. 91 046402-6
62. Pan H, Feng Y and Lin J 2005 Ab initio study of electronic and optical properties of multiwall carbon nanotube structures made up of a single rolled-up graphite sheet Phys. Rev. B 72 085415-20