Ionization potentials and structural properties of finite-length single-walled carbon nanotubes: DFT study

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 54, Issue , 2013, Pages 262-266

  Petrushenko, Igor K ^a   Ivanov, Nikolay A ^a  

^a IRKUTSK NATIONAL RESEARCH TECHNICAL UNIVERSITY   (Russian Federation)

Author keywords

B3LYP; DFT; Ionization potential; Single walled carbon nanotube

Indexed keywords

B3LYP; DFT; DFT STUDY; LOCAL AROMATICITY; PERIODIC OSCILLATION; SINGLE-WALLED CARBON NANOTUBE (SWCNTS); VERTICAL IONIZATION POTENTIALS;

IONIZATION POTENTIAL;

SINGLE-WALLED CARBON NANOTUBES (SWCN);

EID: 84881300542     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2013.07.004     Document Type: Article

References (30)

1. S. Iijima, and T. Ichihashi Nature 363 1993 603
2. M.M.J. Treacy, T.W. Ebbesen, and J.M. Gibson Nature 381 1996 678
3. V.N. Popov Materials Science and Engineering R 43 2004 61
4. M. Baibarac, and P. Gomez-Romero Journal of Nanoscience and Nanotechnology 6 2006 289
5. A. Qureshi, W.P. Kang, J.L. Davidson, and Y. Gurbuz Diamond and Related Materials 18 2009 1401
6. M.S. Dresselhaus, G. Dresselhaus, A.M. Rao, and P.C. Eklund Synthetic Metals 78 1996 313
7. Y. Cheng, and O Zhou Comptes Rendus Physique 4 2003 1021
8. J.P. Sun, Z.X. Zhang, S.M. Hou, G.M. Zhang, Z.N. Gu, X.Y. Zhao, W.M. Liu, and Z.Q. Xue Applied Physics A 75 2002 479
9. I.K. Petrushenko, and N.A. Ivanov Fullerenes, Nanotubes and Carbon Nanostructures 2013 10.1080/1536383X.2012.684181 in press
10. A.V. Eletskii Physics Uspekhi 52 2009 209
11. Z. Zhou, M. Steigerwald, M. Hybertsen, L. Brus, and R.A. Friesner Journal of the American Chemical Society 126 2004 3607
12. F. Buonocore, F. Trani, D. Ninno, A. Di Matteo, G. Cantele, and G. Iadonisi Nanotechnology 19 2008 025711
13. D.A. Buzatu, A.S. Biris, A.R. Biris, D.M. Lupu, J.A. Darsey, and M.K. Mazumder IEEE Transactions on Industry Applications 40 2004 1215
14. M. Baldoni, A. Sgamellotti, and F. Mercuri Chemical Physics Letters 464 2008 202
15. A. Galano Chemical Physics 327 2006 159
16. P. Szakács, D. Kocsis, and P.R. Surján Journal of Chemical Physics 132 2010 034309
17. A.I. Murzashev Russian Physics Journal 53 2011 1035
18. Y. Matsuo, K. Tahara, and E. Nakamura Organic Letters 5 2003 3181
19. F. Neese ORCA - ab initio. Density Functional and Semiempirical Program Package vol. 2.8.0 2009 Universitat Bonn
20. A.D. Becke Journal of Chemical Physics 98 1993 5648
21. C. Lee, W. Yang, and R.G. Parr Physical Review B 37 1988 785
22. R. Khorrampour, M.D. Esrafili, and N.L. Hadipour Physica E 41 2009 1373
23. E. Lewars Computational Chemistry 2004 Kluwer Academic Publishers Peterborough
24. A. Schaefer, H. Horn, and R.J. Ahlrichs Journal of Chemical Physics 97 1992 2571
25. K. Eichkorn, O. Treutler, H. Ohm, M. Haser, and R. Ahlrichs Chemical Physics Letters 240 1995 283
26. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs Theoretical Chemistry Accounts 97 1997 119
27. T. Koopmans Physica 1 1934 104
28. C.-G. Zhan, J.A. Nichols, and D.A. Dixon Journal of Physical Chemistry A 107 2003 4184
29. K. Tanaka, H. Ago, T. Yamabe, K. Okahara, and K. Okada International Journal of Quantum Chemistry 63 1997 637
30. G.Y. Sun, J. Kurti, M. Kertesz, and R.H. Baughman Journal of Physical Chemistry B 107 2003 6924