The self-consistent and environment-dependent Hamiltonian and its application to carbon nanoparticles

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 2, 2009, Pages 390-396

  Tian, Wei Quan ^a,b   Yu, Ming ^a   Leahy, Chris ^a   Jayanthi, Chakram S ^a   Wu, Shi Yu ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

^b JILIN UNIVERSITY   (China)

Author keywords

Atomic orbitals; Charge transfer; Fullerene; Fullerene onion; Gap; Nanoparticle; Self consistent

Indexed keywords

AB INITIO METHOD; ATOMIC FORCE; ATOMIC ORBITALS; CARBON NANO PARTICLES; COMPUTATIONAL COSTS; ELECTRON SCREENING; FULLERENE SHELLS; GAP; HIGHEST OCCUPIED MOLECULAR ORBITAL; INNER SHELL; ISOLATED FULLERENES; KEY FEATURE; LARGE SYSTEM; LINEAR COMBINATION OF ATOMIC ORBITALS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR MECHANICS METHOD; NANO-SCALE MATERIALS; QUANTUM EFFECTS; RE-DISTRIBUTION; RELAXATION SCHEMES; SELF-CONSISTENT; SEMI-EMPIRICAL; SIZED SYSTEMS; TOTAL ENERGY;

ATOMS; CHARGE TRANSFER; ELECTRONIC DENSITY OF STATES; HAMILTONIANS; ION EXCHANGE; MASS TRANSFER; MEATS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR ORBITALS; NANOPARTICLES; NANOSTRUCTURED MATERIALS; QUANTUM ELECTRONICS; SHELLS (STRUCTURES);

FULLERENES;

EID: 67249097161     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1048     Document Type: Article

References (47)

1. P. v. R. Schleyer, L. Radom, W. J. Hehre, and J. A. Pople, Ab Initio Molecular Orbital Theory, John Wiley and Sons, New York (1986).
2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications, Inc., Mineola, New York (1996).
3. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
4. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
5. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford (1989).
6. F. Jensen, Introduction to Computational Chemistry, John Wiley and Sons, New York (1999).
7. C. J. Cramer, Essentials of Computational Chemistry, John Wiley and Sons, Chichester (2004).
8. W. T. Yang, Phys. Rev. Lett. 66, 1438 (1991).
9. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
10. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson. D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
11. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comp. Chem. 4, 187 (1983).
12. N. L. Allinger, Y. H. Yuh, and J.-H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).
13. R. Pariser and R. G. Parr, J. Chem. Phys. 21.466, 767 (1953).
14. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953).
15. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99. 4899 (1977).
16. J. A. Majewski and P. Vogl, Phys. Rev. B 35, 9666 (1987).
17. C. M. Goringe, D. R. Bowler, and E. Hernández, Rep. Proi;. Phys. 60. 1447 (1997).
18. A. N. Andriotis and M. Menon, 59, 15942 (1999).
19. Th. Frauenheim, G. Seifert. M. Flstner. Z. Hajnal. G. Jungnickel. D. Porezag. S. Suhai, and R. Scholz. Phys. Slat. Sol. th) 217. 41 (2000).
20. C. Leahy, M. Yu. C. S. Jayanthi. and S. Y. Wu. Phys. Rev. B 74. 155408 (2006).
21. M. Menon and K. R. Subbasuamv. Phys. Rev. B 55. 9231 (1987).
22. M. S. Tang, C. Z. Wang, C. T. Chan, and K. M. Ho. Phys. Rev. B 53. 979 (1996).
23. M. J. Mehl and D. A. Papaconstantopoulos. Phys. Rev. B 50. 14694 (1994).
24. C. S. Jayanthi. S. Y. Wu, J. Cocks. N. S. Luo. Z. L. Xie. M. Menon. and G. Yang, Phys. Rev. B 57. 3799 (1998).
25. S. Y. Wu and C. S. Jayanthi. Phys. Report 358. 1 (2002).
26. M. Yu, C. Leahy, C. S. Jayanthi. and S. Y. Wu. http://meetings.aps.org/ link/BAPS.2006. MAR. A32.
27. S. Iijima, J. Phys. Chem. 91, 3466 (1987).
28. D. Ugarte, Nature I London) 359. 707 (1992).
29. Y. Kondo and K. Takayanagi, Jpn. J. Appl. Pins. 38. LI208 (1999).
30. D. Ugarte. Carbon 33, 989 (1995).
31. M. I. Heggie. M. T. Terrones. B. R. Eggen. G. Jungnickel. R. Jones. C. D. Latham. P. R. Briddon. and H. Terrones. Phys. Rev. B 57. 13339 (1998).
32. A. Maiti, C. J. Brabec. and J. Bernholc. Phys. Rev. Lett. 70. 3023 (1993).
33. ii. B.-C. Wang, H.-W. Wang. J.-C. Chang. H.-C. Tso. and Y.-M. Chou. J. Mol. Struct. (THEOCHEM) 540. 171 (2001).
34. A. C. Tang and F. Q. Huang, Phys. Rev. B 52. 17435 (1995).
35. J.-C. Charlier, X. Gonze. and J. P. Michenaud. Carbon 32. 289 (1994).
36. J.-C. Charlier. X. Gonze. and J. P. Michenaud. Europhys. Lett. 28. 403 (1994).
37. J. Pople and G. Segal. J. Chem. Phys. 43. SI29 (1965).
38. J. Pople and G. Segal. J. Chem. Phys. 43. S136 (1965).
39. R. Hoffmann, J. Chem. Phys. 39. 1937 (1963).
40. C. Adamo and V. Barone. J. Chem. Phys. 108. 664 (1998).
41. R. A. Kendall, T. H. Dunning. Jr.. and R. J. Harrison. J. Chem. Phys. 96. 6796 (1992).
42. K. Hedberg, L. Hedberg. D. S. Bethune, C. A. Brown. H. C. Dorn. R. D. Johnson, and M. de Vries. Science 254. 410 (1991).
43. V. Z. Mordkovich. Chem. Mater. 12. 2813 (2000).
44. A. D. Becke, J. Chem. Phys. 98. 5648 (1993).
45. J. A. Zimmerman. J. R. Eyler, S. B. H. Bach, and S. W. McEhany,. J. Chem. Phys. 94, 3556 (1991).
46. R. W. Lof, M. A. Van Veenendaal. B. Koopmans, H. T. Jonkman. and G. A. Sawatzky, Phys. Rev. Lett. 68. 3924 (1992).
47. R. Schwedhelm, K. Kipp. A. Dallmeyer. and M. Shibouski. Phys. Rev. B58. 13176(1998).