Valence force field-based Monte Carlo bond-rotation method for the determination of sp2-bonded carbon structures

Journal of Applied Physics

Volumn 110, Issue 9, 2011, Pages

  Lee, Sangheon ^a   Hwang, Gyeong S ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

CARBON STRUCTURES; COMPUTATIONAL APPROACH; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFERENT SIZES; MONTE CARLO; RELATIVE STABILITIES; TOPOLOGICAL DEFECT; VALENCE FORCE; VALENCE FORCE FIELDS;

CARBON; DENSITY FUNCTIONAL THEORY; MODEL STRUCTURES; ROTATION; TOPOLOGY; VACANCIES;

MONTE CARLO METHODS;

EID: 81355163355     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3660383     Document Type: Article

References (56)

1. J. S. Bunch, A. M. van der Zande, S. S. Verbridge, I. W. Frank, D. M. Tanenbaum, J. M. Parpia, H. G. Craighead, and P. L. McEuen, Science 315, 490 (2007). 10.1126/science.1136836 (Pubitemid 46178391)
2. P. Avouris, Z. H. Chen, and V. Perebeinos, Nature Nanotech. 2, 605 (2007). 10.1038/nnano.2007.300 (Pubitemid 47525190)
3. J. A. Misewich, R. Martel, P. Avouris, J. C. Tsang, S. Heinze, and J. Tersoff, Science 300, 783 (2003). 10.1126/science.1081294 (Pubitemid 36532110)
4. L. Schlapbach and A. Zttel, Nature 414, 353 (2001). 10.1038/35104634 (Pubitemid 33097818)
5. J. R. Miller, R. A. Outlaw, and B. C. Holloway, Science 329, 1637 (2010). 10.1126/science.1194372
6. M. D. Stoller, S. Park, Y. Zhu, J. An, and R. S. Ruoff, Nano Lett. 8, 3498 (2008). 10.1021/nl802558y
7. A. V. Krasheninnikov and K. Nordlund, J. Appl. Phys. 107, 071301 (2010). 10.1063/1.3318261
8. J. Kotakoski, A. V. Krasheninnikov, U. Kaiser, and J. C. Meyer, Phys. Rev. Lett. 106, 105505 (2011). 10.1103/PhysRevLett.106.105505
9. A. Hashimoto, K. Suenaga, A. Gloter, K. Urita, and S. Iijima, Nature 430, 870 (2004). 10.1038/nature02817 (Pubitemid 39119210)
10. R. Y. Oeiras, F. M. Arajo-Moreira, and E. Z. da Silva, Phys. Rev. B 80, 073405 (2009). 10.1103/PhysRevB.80.073405
11. P. Y. Huang, C. S. Ruiz-Vargas, A. M. van der Zande, W. S. Whitney, M. P. Levendorf, J. W. Kevek, S. Garg, J. S. Alden, C. J. Hustedt, Y. Zhu, J. Park, P. L. McEuen, and D. A. Muller, Nature 469, 389 (2011). 10.1038/nature09718
12. J. M. Carlsson and M. Scheffler, Phys. Rev. Lett. 96, 046806 (2006). 10.1103/PhysRevLett.96.046806 (Pubitemid 43270936)
13. S. Berber and A. Oshiyama, Phys. Rev. B 77, 165405 (2008). 10.1103/PhysRevB.77.165405
14. B. W. Jeong, J. Ihm, and G.-D. Lee, Phys. Rev. B 78, 165403 (2008). 10.1103/PhysRevB.78.165403
15. M.T. Lusk and L.D. Carr, Phys. Rev. Lett. 100, 175503 (2008). 10.1103/PhysRevLett.100.175503 (Pubitemid 351624679)
16. K. E. Kweon and G. S. Hwang, Phys. Rev. B 82, 195439 (2010). 10.1103/PhysRevB.82.195439
17. G.-D. Lee, C. Z. Wang, E. Yoon, N.-M. Hwang, D.-Y. Kim, and K. M. Ho, Phys. Rev. Lett. 95, 205501 (2005). 10.1103/PhysRevLett.95.205501 (Pubitemid 41777131)
18. P. M. Ajayan, V. Ravikumar, and J.-C. Charlier, Phys. Rev. Lett. 81, 1437 (1998). 10.1103/PhysRevLett.81.1437
19. M. Terrones, F. Banhart, N. Grobert, J.-C. Charlier, H. Terrones, and P. M. Ajayan, Phys. Rev. Lett. 89, 075505 (2002). 10.1103/PhysRevLett.89.075505
20. A. V. Krasheninnikov, K. Nordlund, and J. Keinonen, Phys. Rev. B 66, 245403 (2002). 10.1103/PhysRevB.66.245403
21. O. Lehtinen, J. Kotakoski, A. V. Krasheninnikov, A. Tolvanen, K. Nordlund, and J. Keinonen, Phys. Rev. B 81, 153401 (2010). 10.1103/PhysRevB.81. 153401
22. M. Yasuda, Y. Kimoto, K. Tada, H. Mori, S. Akita, Y. Nakayama, and Y. Hirai, Phys. Rev. B 75, 205406 (2007). 10.1103/PhysRevB.75.205406
23. A. V. Krasheninnikov, K. Nordlund, and J. Keinonen, Phys. Rev. B 65, 165423 (2002). 10.1103/PhysRevB.65.165423
24. J. H. Warner, M. H. Rummeli, L. Ge, T. Gemming, B. Montanari, N. M. Harrison, B. Buchner, and G. A. D. Briggs, Nature Nanotech. 4, 500 (2009). 10.1038/nnano.2009.194
25. L. Sun, F. Banhart, A. V. Krasheninnikov, J. A. Rodrguez-Manzo, M. Terrones, and P. M. Ajayan, Science 312, 1199 (2006). 10.1126/science.1124594 (Pubitemid 43801142)
26. L. Sun, A. V. Krasheninnikov, T. Ahlgren, K. Nordlund, and F. Banhart, Phys. Rev. Lett. 101, 156101 (2008). 10.1103/PhysRevLett.101.156101
27. A. J. Stone and D. J. Wales, Chem. Phys. Lett. 128, 501 (1986). 10.1016/0009-2614(86)80661-3
28. N. Metropolis, A. E. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953). 10.1063/1.1699114
29. G. Kresse and J. Furthmuller, VASP The Guide (Vienna University of Technology, Vienna, 2001).
30. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
31. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
33. V. Perebeinos and J. Tersoff, Phys. Rev. B 79, 241409 (2009). 10.1103/PhysRevB.79.241409
34. R. C. Haddon, J. Am. Chem. Soc. 112, 3385 (1990); 10.1021/ja00165a020
35. R. C. Haddon, Acc. Chem. Res. 21, 243 (1988). 10.1021/ar00150a005
36. R. C. Haddon, L. E. Brus, and K. Raghavachari, Chem. Phys. Lett. 125, 459 (1986); 10.1016/0009-2614(86)87079-8
37. R. C. Haddon, L. E. Brus, and K. Raghavachari, ibid. 131, 165 (1986) 10.1016/0009-2614(86)80538-3
38. R. C. Haddon, J. Am. Chem. Soc. 108, 2837 (1986). 10.1021/ja00271a009
39. M. A. Hamon, M. E. Itkis, S. Niyogi, T. Alvaraez, C. Kuper, M. Menon, and R. C. Haddon, J. Am. Chem. Soc. 123, 11292 (2001). 10.1021/ja0109702 (Pubitemid 33065367)
40. F. Wooten, K. Winer, and D. Weaire, Phys. Rev. Lett. 54, 1392 (1985). 10.1103/PhysRevLett.54.1392
41. E. Polak, Computational Methods in Optimization (Academic, New York, 1971).
42. C. P. Ewels, M. I. Heggie, and P. R. Briddon, Chem. Phys. Lett. 351, 178 (2002). 10.1016/S0009-2614(01)01371-9
43. L. Li, S. Reich, and J. Robertson, Phys. Rev. B 72, 184109 (2005). 10.1103/PhysRevB.72.184109 (Pubitemid 43021956)
44. D. W. Brenner, Phys. Rev. B 42, 9458 (1990). 10.1103/PhysRevB.42.9458
45. J. C. Meyer, C. Kisielowski, R. Erni, M. D. Rossell, M. F. Crommie, and A. Zettl, Nano Lett. 8, 3582 (2008). 10.1021/nl801386m
46. C. Piskoti, J. Yarger, and A. Zettl, Nature 393, 771 (1998). 10.1038/31668 (Pubitemid 28299484)
47. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature 318, 162 (1985). 10.1038/318162a0
48. F. Diederich and R. L. Whetten, Acc. Chem. Res. 25, 119 (1992). 10.1021/ar00015a004
49. H. W. Kroto, Nature 329, 529 (1987). 10.1038/329529a0
50. T. G. Schmalz, W. A. Seitz, D. J. Klein, and G. E. Hite, J. Am. Chem. Soc. 110, 1113 (1988). 10.1021/ja00212a020
51. J. G. Kushmeric, K. F. Kelly, H.-P. Rust, N. J. Halas, and P. S. Weiss, J. Phys. Chem. B 103, 1619 (1999). 10.1021/jp983648v
52. J. R. Hahn and H. Kang, Phys. Rev. B 60, 6007 (1999). 10.1103/PhysRevB.60.6007
53. A. V. Krasheninnikov and K. J. Nordlund, J. Vac. Sci. Technol. B 20, 728 (2002). 10.1116/1.1463728 (Pubitemid 34464049)
54. A. A. El-Barbary, R. H. Telling, C. P. Ewels, M. I. Heggie, and P. R. Briddon, Phys. Rev. B 68, 144107 (2003). 10.1103/PhysRevB.68.144107
55. M. H. Gass, U. Bangert, A. L. Bleloch, P. Wang, R. R. Nair, and A. K. Geim, Nature Nanotechnol. 3, 676 (2008). 10.1038/nnano.2008.280
56. For a single vacancy in graphene, for instance, removal of one C atom is followed by symmetry-lowering lattice relaxation that causes two neighboring atoms to form a weak covalent bond. The remaining unsaturated C atom protrudes out of plane, due in part to the repulsion between the unpaired and paired electrons. With penalty energy of about 2.6 eV per dangling bond, the VFF model tends to provide a good match with the calculated DFT vacancy formation energy; however, more sophisticated potential models are needed in order to accurately describe the nature of bond-coordination defects such as weak bond formation.