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Journal of Molecular Modeling

Volumn 17, Issue 5, 2011, Pages 1133-1139

First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

(4) Hernandez Rosas J J a Ramirez Gutierrez R E a Escobedo Morales, A a Chigo Anota, Ernesto a

a BENEMÉRITA UNIVERSIDAD AUTÓNOMA DE PUEBLA (Mexico)

Author keywords

Density functional theory; Graphane; Graphene; Graphene oxide

Indexed keywords

CARBOXYL GROUP; GRAPHENE; GRAPHENE OXIDE; METAL OXIDE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; SEMICONDUCTOR;

ELECTRIC CONDUCTIVITY; ELECTRONS; GRAPHITE; MODELS, CHEMICAL; OXIDES; QUANTUM THEORY; SEMICONDUCTORS;

EID: 79958089429 PISSN: 16102940 EISSN: 09485023 Source Type: Journal
DOI: 10.1007/s00894-010-0818-1 Document Type: Article

Times cited : (160)

References (47)

1
- 7444220645
- Electric field in atomically thin carbon films
- DOI 10.1126/science.1102896
- KS Novoselov AK Geim SV Morozov D Jiang Y Zhang SV Dubonos IV Grigorieva AA Firsov 2004 Science 306 666 669 10.1126/science.1102896 1:CAS:528: DC%2BD2cXos1Kqt70%3D (Pubitemid 39440910)
- (2004) Science , vol.306 , Issue.5696 , pp. 666-669
- Novoselov, K.S.¹ Geim, A.K.² Morozov, S.V.³ Jiang, D.⁴ Zhang, Y.⁵ Dubonos, S.V.⁶ Grigorieva, I.V.⁷ Firsov, A.A.⁸

2
- 23044442056
- Two-dimensional atomic crystals
- DOI 10.1073/pnas.0502848102
- KS Novoselov D Jiang F Schedin TJ Booth VV Khotkevich SV Morozov AK Geim 2005 Proc Natl Acad Sci USA 102 10451 10453 10.1073/pnas.0502848102 1:CAS:528:DC%2BD2MXntVSit7g%3D (Pubitemid 41061574)
- (2005) Proceedings of the National Academy of Sciences of the United States of America , vol.102 , Issue.30 , pp. 10451-10453
- Novoselov, K.S.¹ Jiang, D.² Schedin, F.³ Booth, T.J.⁴ Khotkevich, V.V.⁵ Morozov, S.V.⁶ Geim, A.K.⁷

3
- 34548388792
- Detection of individual gas molecules adsorbed on graphene
- DOI 10.1038/nmat1967, PII NMAT1967
- F Schedin AK Geim SV Morozov EW Hill P Blake MI Katsnelson KS Novoselov 2007 Nat Mater 6 652 655 10.1038/nmat1967 1:CAS:528:DC%2BD2sXpvFKjsrs%3D (Pubitemid 47359547)
- (2007) Nature Materials , vol.6 , Issue.9 , pp. 652-655
- Schedin, F.¹ Geim, A.K.² Morozov, S.V.³ Hill, E.W.⁴ Blake, P.⁵ Katsnelson, M.I.⁶ Novoselov, K.S.⁷

4
- 33847619814
- Vibrational properties of hexagonal boron nitride: Inelastic X-ray scattering and Ab Initio calculations
- DOI 10.1103/PhysRevLett.98.095503
- J Serrano A Bosak R Arenal M Krisch K Watanabe T Taniguchi H Kanda A Rubio L Wirtz 2007 Phys Rev Lett 98 095503 095504 10.1103/PhysRevLett.98.095503 1:STN:280:DC%2BD2s7lvFWmtw%3D%3D (Pubitemid 46353977)
- (2007) Physical Review Letters , vol.98 , Issue.9 , pp. 095503
- Serrano, J.¹ Bosak, A.² Arenal, R.³ Krisch, M.⁴ Watanabe, K.⁵ Taniguchi, T.⁶ Kanda, H.⁷ Rubio, A.⁸ Wirtz, L.⁹

5
- 50249145723
- 10.1103/PhysRevLett.101.096802 1:STN:280:DC%2BD1cnlslCjsQ%3D%3D
- KI Bolotin KJ Sikes J Hone HL Strormer P Kim 2008 Phys Rev Lett 101 096802 096804 10.1103/PhysRevLett.101.096802 1:STN:280:DC%2BD1cnlslCjsQ%3D%3D
- (2008) Phys Rev Lett , vol.101 , pp. 096802-096804
- Bolotin, K.I.¹ Sikes, K.J.² Hone, J.³ Strormer, H.L.⁴ Kim, P.⁵

6
- 43049170468
- 10.1016/j.ssc.2008.02.024 1:CAS:528:DC%2BD1cXls12qu7s%3D
- KI Bolotin KJ Sikes Z Jiang M Klima G Fudenberg J Hone P Kim HL Stormer 2008 Solid State Commun 146 351 355 10.1016/j.ssc.2008.02.024 1:CAS:528:DC%2BD1cXls12qu7s%3D
- (2008) Solid State Commun , vol.146 , pp. 351-355
- Bolotin, K.I.¹ Sikes, K.J.² Jiang, Z.³ Klima, M.⁴ Fudenberg, G.⁵ Hone, J.⁶ Kim, P.⁷ Stormer, H.L.⁸

7
- 79958125428
- arXiv:0810.4056v1 [cond-mat.mtrl-sci]
- Leenaerts O, Partoens B, Peeters FM. arXiv:0810.4056v1 [cond-mat.mtrl-sci]
- Leenaerts, O.¹ Partoens, B.² Peeters, F.M.³

8
- 34247137175
- 10.1103/PhysRevB.75.153401
- JO Sofo AS Chaudhari GD Barber 2007 Phys Rev B 75 153401 153404 10.1103/PhysRevB.75.153401
- (2007) Phys Rev B , vol.75 , pp. 153401-153404
- Sofo, J.O.¹ Chaudhari, A.S.² Barber, G.D.³

9
- 38549100188
- 10.1103/PhysRevB.77.035427
- DW Boukhvalov MI Katsnelson AI Lichtenstein 2008 Phys Rev B 77 035427 7 10.1103/PhysRevB.77.035427
- (2008) Phys Rev B , vol.77 , pp. 035427-7
- Boukhvalov, D.W.¹ Katsnelson, M.I.² Lichtenstein, A.I.³

10
- 59149091893
- 10.1126/science.1167130
- DC Elias RR Nair TMG Mohiuddin SV Morozov P Blake MP Halsall AC Ferrari DW Boukhvalov MI Katsnelson AK Geim KS Novoselov 2006 Science 323 610 613 10.1126/science.1167130
- (2006) Science , vol.323 , pp. 610-613
- Elias, D.C.¹ Nair, R.R.² Mohiuddin, T.M.G.³ Morozov, S.V.⁴ Blake, P.⁵ Halsall, M.P.⁶ Ferrari, A.C.⁷ Boukhvalov, D.W.⁸ Katsnelson, M.I.⁹ Geim, A.K.¹⁰ Novoselov, K.S.¹¹

11
- 34547199896
- Preparation and characterization of graphene oxide paper
- DOI 10.1038/nature06016, PII NATURE06016
- DA Dikin S Stankovich EJ Zimney RD Piner GHB Dommett G Evmenenko ST Nguyen RS Ruoff 2007 Nature 448 457 460 10.1038/nature06016 1:CAS:528: DC%2BD2sXotFajurc%3D (Pubitemid 47123522)
- (2007) Nature , vol.448 , Issue.7152 , pp. 457-460
- Dikin, D.A.¹ Stankovich, S.² Zimney, E.J.³ Piner, R.D.⁴ Dommett, G.H.B.⁵ Evmenenko, G.⁶ Nguyen, S.T.⁷ Ruoff, R.S.⁸

12
- 80051676038
- E Chigo-Anota 2009 Sup y Vac 22 19 23
- (2009) Sup y Vac , vol.22 , pp. 19-23
- Chigo-Anota, E.¹

13
- 79958167997
- in press. doi: 10.1002/pssc.200983909
- Chigo-Anota E, Salazar-Villanueva M, Hernández-Cocoletzi H. Phys Stat Solidi C in press. doi: 10.1002/pssc.200983909
- Phys Stat Solidi C
- Chigo-Anota E, S.¹

14
- 80051692776
- in press. doi: 10.1166/jnn.2011.3441
- Chigo-Anota E, Salazar-Villanueva M, Hernández-Cocoletzi H. J Nanosci Nanotechnol in press. doi: 10.1166/jnn.2011.3441
- J Nanosci Nanotechnol
- Chigo-Anota E, S.¹

15
- 77955833355
- 10.1002/pssc.200983499
- E Chigo-Anota M Salazar-Villanueva H Hernández-Cocoletzi 2010 Phys Stat Solidi C 7 2252 2254 10.1002/pssc.200983499
- (2010) Phys Stat Solidi C , vol.7 , pp. 2252-2254
- Chigo-Anota, E.¹ Salazar-Villanueva, M.² Hernández-Cocoletzi, H.³

16
- 79958149067
- E Chigo-Anota M Salazar-Villanueva 2009 Sup y Vac 22 23 28
- (2009) Sup y Vac , vol.22 , pp. 23-28
- Chigo-Anota, E.¹ Salazar-Villanueva, M.²

17
- 34447260582
- 10.1063/1.458452 1:CAS:528:DyaK3cXht1Ggu7o%3D
- B Delley 1990 J Chem Phys 92 508 517 10.1063/1.458452 1:CAS:528:DyaK3cXht1Ggu7o%3D
- (1990) J Chem Phys , vol.92 , pp. 508-517
- Delley, B.¹

18
- 0030218597
- 10.1021/jp960669l
- W Kohn AD Becke RG Parr 2006 J Phys Chem 100 12974 12980 10.1021/jp960669l
- (2006) J Phys Chem , vol.100 , pp. 12974-12980
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

19
- 51149210200
- 10.1103/RevModPhys.61.689 1:CAS:528:DyaL1MXls1Snsbk%3D
- RO Jones O Gunnarsson 1989 Rev Mod Phys 61 689 746 10.1103/RevModPhys.61. 689 1:CAS:528:DyaL1MXls1Snsbk%3D
- (1989) Rev Mod Phys , vol.61 , pp. 689-746
- Jones, R.O.¹ Gunnarsson, O.²

20
- 0033235339
- 10.1103/RevModPhys.71.1253 1:CAS:528:DC%2BD3cXkslWhsw%3D%3D
- W Kohn 1999 Rev Mod Phys 71 1253 1266 10.1103/RevModPhys.71.1253 1:CAS:528:DC%2BD3cXkslWhsw%3D%3D
- (1999) Rev Mod Phys , vol.71 , pp. 1253-1266
- Kohn, W.¹

21
- 33645898818
- 10.1103/PhysRevB.45.13244
- JP Perdew Y Wang 1992 Phys Rev B 45 13244 13249 10.1103/PhysRevB.45.13244
- (1992) Phys Rev B , vol.45 , pp. 13244-13249
- Perdew, J.P.¹ Wang, Y.²

22
- 0030121735
- 10.1021/jp952713n 1:CAS:528:DyaK28XhslWitb8%3D
- B Delley 1996 J Phys Chem 100 6107 6110 10.1021/jp952713n 1:CAS:528:DyaK28XhslWitb8%3D
- (1996) J Phys Chem , vol.100 , pp. 6107-6110
- Delley, B.¹

23
- 0034319689
- 3 approach
- DOI 10.1063/1.1316015
- B Delley 2000 J Chem Phys 113 7756 7764 10.1063/1.1316015 1:CAS:528:DC%2BD3cXnslOntro%3D (Pubitemid 32023170)
- (2000) Journal of Chemical Physics , vol.113 , Issue.18 , pp. 7756-7764
- Delley, B.¹

24
- 0003422992
- 2 Gaussian Inc USA
- Foresman JB, Frisch Æ (1996) Exploring chemistry with electronic structure methods, 2nd edn. Gaussian Inc, USA, p 300
- (1996) Exploring Chemistry with Electronic Structure Methods , pp. 300
- Foresman, J.B.¹ Frisch, A.²

25
- 0000189651
- 10.1063/1.464913 1:CAS:528:DyaK3sXisVWgtrw%3D
- AD Becke 1993 J Chem Phys 98 5648 5652 10.1063/1.464913 1:CAS:528:DyaK3sXisVWgtrw%3D
- (1993) J Chem Phys , vol.98 , pp. 5648-5652
- Becke, A.D.¹

26
- 0345491105
- 10.1103/PhysRevB.37.785 1:CAS:528:DyaL1cXktFWrtbw%3D
- C Lee W Yang RG Parr 1988 Phys Rev B 37 785 789 10.1103/PhysRevB.37.785 1:CAS:528:DyaL1cXktFWrtbw%3D
- (1988) Phys Rev B , vol.37 , pp. 785-789
- Lee, C.¹ Yang, W.² Parr, R.G.³

27
- 33751157732
- 10.1021/j100096a001 1:CAS:528:DyaK2cXmvVSitbY%3D
- PJ Stephens FJ Devlin CF Chabalowski MJ Frisch 1994 J Phys Chem 98 11623 11627 10.1021/j100096a001 1:CAS:528:DyaK2cXmvVSitbY%3D
- (1994) J Phys Chem , vol.98 , pp. 11623-11627
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

28
- 15744375697
- Gaussian Inc Wallingford
- Frisch MJ et al. (2004) GAUSSIAN03, revision C.02. Gaussian Inc, Wallingford
- (2004) GAUSSIAN03, Revision C.02
- Frisch, M.J.¹

29
- 0003468774
- Mc Millan USA
- Szabo A, Ostlund NS (1989) Modern quantum chemistry: introduction to advanced electronic structure theory. Mc Millan, USA, p 480
- (1989) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory , pp. 480
- Szabo, A.¹ Ostlund, N.S.²

30
- 79958105338
- http://www.csc.fi/english/pages/g0penMol. Consulted online June 2010

31
- 61649091318
- 10.1021/jp8063195
- JI Martínez I Cabria MJ López JA Alonso 2009 J Phys Chem C 113 939 941 10.1021/jp8063195
- (2009) J Phys Chem C , vol.113 , pp. 939-941
- Martínez, J.I.¹ Cabria, I.² López, M.J.³ Alonso, J.A.⁴

32
- 54949101116
- 10.1063/1.3005599
- YM You H Ni Zh T Yu ZX Shen 2008 Appl Phys Lett 93 163112 163113 10.1063/1.3005599
- (2008) Appl Phys Lett , vol.93 , pp. 163112-163113
- You, Y.M.¹ Ni Zh, H.² Yu, T.³ Shen, Z.X.⁴

33
- 79958147548
- arXiv:0903.0310v1 [cond-mat.mtrl-sci]
- Lebegue S, Klintenberg M, Eriksson O, Katsnelson MI. arXiv:0903.0310v1 [cond-mat.mtrl-sci]
- Lebegue, S.¹ Klintenberg, M.² Eriksson, O.³ Katsnelson, M.I.⁴

34
- 36749039718
- Electronic transport properties of individual chemically reduced graphene oxide sheets
- DOI 10.1021/nl072090c
- C Gómez-Navarro R Thomas Weitz AM Bittner M Scolari M Burghard K Kern 2007 Nano Lett 7 3499 3503 10.1021/nl072090c (Pubitemid 350216052)
- (2007) Nano Letters , vol.7 , Issue.11 , pp. 3499-3503
- Gomez-Navarro, C.¹ Weitz, R.T.² Bittner, A.M.³ Scolari, M.⁴ Mews, A.⁵ Burghard, M.⁶ Kern, K.⁷

35
- 53849085330
- 10.1007/s12274-008-8021-8 1:CAS:528:DC%2BD1MXhtFSjtrvJ
- X Sun Z Liu K Welsher JT Robinson A Goodwin S Zaric H Dai 2008 Nano Res 1 203 212 10.1007/s12274-008-8021-8 1:CAS:528:DC%2BD1MXhtFSjtrvJ
- (2008) Nano Res , vol.1 , pp. 203-212
- Sun, X.¹ Liu, Z.² Welsher, K.³ Robinson, J.T.⁴ Goodwin, A.⁵ Zaric, S.⁶ Dai, H.⁷

36
- 65349092746
- 10.1103/PhysRevB.79.125435
- RJWE Lahaye HK Jeong CY Park YH Lee 2009 Phys Rev B 79 125435 125438 10.1103/PhysRevB.79.125435
- (2009) Phys Rev B , vol.79 , pp. 125435-125438
- Rjwe, L.¹ Jeong, H.K.² Park, C.Y.³ Lee, Y.H.⁴

37
- 0345114077
- 10.1021/ja00905a001 1:CAS:528:DyaF2cXksV0%3D
- RG Pearson 1963 J Am Chem Soc 85 3533 3539 10.1021/ja00905a001 1:CAS:528:DyaF2cXksV0%3D
- (1963) J Am Chem Soc , vol.85 , pp. 3533-3539
- Pearson, R.G.¹

38
- 24544461814
- 10.1021/j100068a018
- JL Gázquez F Méndez 1994 J Phys Chem 98 4591 4593 10.1021/j100068a018
- (1994) J Phys Chem , vol.98 , pp. 4591-4593
- Gázquez, J.L.¹ Méndez, F.²

39
- 0042534101
- 10.1021/ja00326a036 1:CAS:528:DyaL2cXkt1ynsrc%3D
- RG Parr W Yang 1984 J Am Chem Soc 106 4049 4050 10.1021/ja00326a036 1:CAS:528:DyaL2cXkt1ynsrc%3D
- (1984) J Am Chem Soc , vol.106 , pp. 4049-4050
- Parr, R.G.¹ Yang, W.²

40
- 0000693876
- 10.1021/ja00099a055
- F Méndez JL Gázquez 1994 J Am Chem Soc 116 9298 9301 10.1021/ja00099a055
- (1994) J Am Chem Soc , vol.116 , pp. 9298-9301
- Méndez, F.¹ Gázquez, J.L.²

41
- 2942570072
- Fukui function as a descriptor of the imidazolium protonated cation resonance hybrid structure
- DOI 10.1021/ol049454h
- P López F Méndez 2004 Org Lett 6 1781 1783 10.1021/ol049454h (Pubitemid 38748316)
- (2004) Organic Letters , vol.6 , Issue.11 , pp. 1781-1783
- Lopez, P.¹ Mendez, F.²

42
- 0003569570
- Oxford University Press USA
- Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, USA, p 342
- (1989) Density Functional Theory of Atoms and Molecules , pp. 342
- Parr, R.G.¹ Yang, W.²

43
- 45549110904
- 10.1016/0166-1280(88)80397-X
- Ch Lee W Yang RG Parr 1988 J Mol Struct THEOCHEM 163 305 313 10.1016/0166-1280(88)80397-X
- (1988) J Mol Struct THEOCHEM , vol.163 , pp. 305-313
- Lee, C.H.¹ Yang, W.² Parr, R.G.³

44
- 0000952472
- 10.1021/jp980521x 1:CAS:528:DyaK1cXis12mu74%3D
- F Gilardoni J Weber H Chermette TR Ward 1998 J Phys Chem A 102 3607 3613 10.1021/jp980521x 1:CAS:528:DyaK1cXis12mu74%3D
- (1998) J Phys Chem A , vol.102 , pp. 3607-3613
- Gilardoni, F.¹ Weber, J.² Chermette, H.³ Ward, T.R.⁴

45
- 77957857749
- in press. doi: 10.1007/s00894-010-0709-5
- Politzer P, Murray JS, Burat FA (2010) J Mol Model in press. doi: 10.1007/s00894-010-0709-5
- (2010) J Mol Model
- Politzer, P.¹ Murray, J.S.² Burat, F.A.³

46
- 0035817353
- Computational characterization of surfaces of model graphene systems
- DOI 10.1016/S0166-1280(01)00491-2, PII S0166128001004912
- Z Peralta-Inga JS Murray ME Grice S Boyd CJ O'Connor P Politzer 2001 J Mol Struct THEOCHEM 549 147 158 10.1016/S0166-1280(01)00491-2 1:CAS:528:DC%2BD3MXltlymtrs%3D (Pubitemid 32705843)
- (2001) Journal of Molecular Structure: THEOCHEM , vol.549 , Issue.1-2 , pp. 147-158
- Peralta-Inga, Z.¹ Murray, J.S.² Edward Grice, M.³ Boyd, S.⁴ O'Connor, C.J.⁵ Politzer, P.⁶

47
- 71949111751
- 10.1063/1.3268792
- H Sahin C Ataca S Ciraci 2009 Appl Phys Lett 95 222510 222513 10.1063/1.3268792
- (2009) Appl Phys Lett , vol.95 , pp. 222510-222513
- Sahin, H.¹ Ataca, C.² Ciraci, S.³

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