Defect-assisted covalent binding of graphene to an amorphous silica surface: A theoretical prediction

ChemPhysChem

Volumn 12, Issue 11, 2011, Pages 2155-2159

  Kweon, Kyoung E ^a   Hwang, Gyeong S ^a  

^a The University of Texas at Austin   (United States)

Author keywords

amorphous silica; covalent binding; density functional calculations; graphene; surface defect

Indexed keywords

CALCULATIONS; CHEMICAL MODIFICATION; COVALENT BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; SILICA; SURFACE DEFECTS;

ACTIVATION BARRIERS; AMORPHOUS SILICA; CHEMICAL BINDING; COVALENT BINDING; EXOTHERMICITY; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; SILYLENES; SIO2 SURFACE;

GRAPHENE;

EID: 79960786287     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100055     Document Type: Article

References (33)

1. S. V. Morozov, K. S. Novoselov, A. K. Geim, Phys.-Usp. 2008, 51, 744-748.
2. X. Liang, Z. Fu, S. Y. Chou, Nano Lett. 2007, 7, 3840-3844.
3. D. Li, W. Windl, N. P. Padture, Adv. Mater. 2009, 21, 1243-1246.
4. M. Ishigami, J. H. Chen, W. G. Cullen, M. S. Fuhrer, E. D. Williams, Nano Lett. 2007, 7, 1643-1648.
5. J. C. Meyer, C. O. Girit, M. F. Crommie, A. Zettl, Appl. Phys. Lett. 2008, 92, 123110-1 -123110-3.
6. M. Z. Hossain, Appl. Phys. Lett. 2009, 95, 143125-1 -143125-3.
7. Y. J. Kang, J. Kang, K. J. Chang, Phys. Rev. B 2008, 78, 115404.
8. T. O. Wehling, A. I. Lichtenstein, M. I. Katsnelson, Appl. Phys. Lett. 2008, 93, 202110-1 -202110-3.
9. L. Skuja, J. Non-Cryst. Solids 1998, 239, 16-48.
10. Y. Xiong, S. Yao, R. Müller, M. Kaupp, M. Driess, Nat. Chem. 2010, 2, 577-580.
11. K. Raghavachari, G. Pacchioni, J. Chem. Phys. 2001, 114, 4657-4662.
12. N. Sawwan, A. Greer, Chem. Rev. 2007, 107, 3247-3285.
13. D. G. Permenov, V. A. Radzig, Kinet. Catal. 2004, 45, 273-278.
14. C. L. Kuo, G. S. Hwang, Phys. Rev. Lett. 2006, 97, 066101-1 -066101-4; references cited therein.
15. C. Morterra, M. J. D. Low, Ann. N. Y. Acad. Sci. 1973, 220, 133-244.
16. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244-13249.
17. G. Kresse, J. Furthmüller, VASP the Guide, Vienna University of Technology, Vienna, 2001.
18. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
19. D. M. Ceperley, B. J. Alder, Phys. Rev. Lett. 1980, 45, 566-569.
20. P. E. Blöchl, Phys. Rev. B 1994, 50, 17953-17979.
21. C. L. Kuo, S. Lee, G. S. Hwang, Phys. Rev. Lett. 2008, 100, 076104.
22. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188-5192.
23. G. Henkelman, A. Arnaldsson, H. Jónsson, Comput. Mater. Sci. 2006, 36, 354-360.
24. G. Henkelman, B. P. Uberuaga, H. Jónsson, J. Chem. Phys. 2000, 113, 9901-9904.
25. CPMD, Copyright IBM Corporation 1999-2001, Copyright MPI für Festkörperforschung, Stuttgart 1997-2004.
26. H. Bornemann, W. Sander, J. Am. Chem. Soc. 2000, 122, 6727-6734.
27. R. Becerra, S. J. Bowes, J. S. Ogden, J. P. Cannady, I. Adamovic, M. S. Gordon, M. J. Almond, R. Walsh, Phys. Chem. Chem. Phys. 2005, 7, 2900-2908.
28. S. Nagase, T. Kudo, T. Akasaka, W. Ando, Chem. Phys. Lett. 1989, 163, 23-28.
29. A. S. Zyubin, A. M. Mebel, S. H. Lin, Y. D. Glinka, J. Chem. Phys. 2002, 116, 9889-9896.
30. P. E. Blöchl, O. Jepsen, O. K. Andersen, Phys. Rev. B 1994, 49, 16223-16233.
31. I. Gierz, C. Riedl, U. Starke, C. R. Ast, K. Kern, Nano Lett. 2008, 8, 4603-4607.
32. T. O. Wehling, M. I. Katsnelson, A. I. Lichtenstein, Chem. Phys. Lett. 2009, 476, 125-134.
33. Y. G. Zhou, X. T. Zu, F. Gao, H. F. Lv, H. Y. Xiao, Appl. Phys. Lett. 2009, 95, 123119-1 -123119-3.