Electronic structure properties of carbon nanotubes obtained by density functional calculations

Chemical Physics Letters

Volumn 411, Issue 4-6, 2005, Pages 384-388

  Borštnik, Urban ^a   Hodošček, Milan ^a   Janežič, Dušanka ^a   Lukovits, István ^b  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b CHEMICAL RESEARCH CENTER   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; ENERGY GAP; PROBABILITY DENSITY FUNCTION; REACTION KINETICS; THERMODYNAMIC STABILITY; VECTORS;

ATOMIC CHARGES; BAND GAPS; HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); QUANTUM CHEMICAL METHODS;

CARBON NANOTUBES;

EID: 22944475785     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.06.060     Document Type: Article

References (27)

1. S. Iijima Nature 354 1991 56
2. Ş Erkoç Int. J. Mod. Phys. C 11 2000 175
3. N. Park, K. Lee, S. Han, J. Yu, and J. Ihm Phys. Rev. B 65 2002 121405
4. J. Cioslowski, N. Rao, and D. Moncrieff J. Am. Chem. Soc. 124 2002 8485
5. P.N. D'yachkov, and H. Hermann J. Appl. Phys. 95 2004 399
6. H. Sachs, P. Hansen, and M. Zheng MATCH Commun. Math. Comput. Co. 33 1996 169
7. I. Lukovits, and D. Janežič J. Chem. Inf. Comput. Sci. 44 2004 410
8. E. Joselevich Chem. Phys. Chem. 5 2004 619
9. K. Tanaka, K. Okahara, M. Okada, and T. Yamaba Chem. Phys. Lett. 191 1992 469
10. D.J. Klein, W.A. Seitz, and T.G. Schmalz J. Phys. Chem. 97 1993 1231
11. H.Y. Zhu, D.J. Klein, T.G. Schmalz, A. Rubio, and N.H. March J. Phys. Chem. Solids 59 1998 417
12. C.T. White, D.H. Robertson, and J.W. Mintmire Phys. Rev. B 47 1993 5485
13. J.L. Ormsby, and B.T. King J. Org. Chem. 69 2004 4287
14. G. Van Lier, P.W. Fowler, F. De Proft, and P. Geerlings J. Phys. Chem. A 106 2002 5128
15. X. Lu, Z. Chen, W. Thiel, P. von Ragué Schleyer, R. Huang, and L. Zheng J. Am. Chem. Soc. 126 2004 14871
16. R. Saito, M. Fujita, G. Dresselhaus, and M. Dresselhaus Phys. Rev. B 46 1992 1804
17. A. Udomvech, T. Kerdcharoen, and T. Osotchan Int. J. Nanosci. 2 2003 141
18. M. Ouyang, J.L. Huang, C.L. Cheung, and C.M. Lieber Science 292 2001 702
19. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery J. Comput. Chem. 14 1993 1347
20. U. Borštnik, M. Hodošček, and D. Janežič J. Chem. Inf. Comput. Sci. 44 2004 359
21. I. Cabria, J.W. Mintmire, and C.T. White Int. J. Quantum Chem. 91 2003 51
22. B.R. Brooks, R.E. Bruccoleri, B.D. Olafson, D.J. States, S. Swaminathan, and M. Karplus J. Comput. Chem. 4 1983 187
23. M. Randić Chem. Rev. 103 2003 3449
24. I. Lukovits, A. Graovac, E. Kálmán, Gy. Kaptay, P. Nagy, S. Nikolić, J. Sytchev, and N. Trinajstić J. Chem. Inf. Comput. Sci. 43 2003 609
25. D. Moran, F. Stahl, H.F. Bettinger, H.F. Schaefer, and P.v.R. Schleyer J. Am. Chem. Soc. 125 2003 6746
26. Z. Zhou, M. Steigerwald, M. Hybertsen, L. Brus, and R.A. Friesner J. Am. Chem. Soc. 126 2004 3597
27. S. Hou, Z. Shen, X. Zhao, and Z. Hue Chem. Phys. Lett. 373 2003 308