Semiempirical calculations on the electronic properties of finite-length models of carbon nanotubes based on Clar sextet theory

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 905-908

  Mercuri, Francesco ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

Author keywords

Carbon nanotubes; Clar sextet theory; Electronic structure; Materials studio; Semiempirical methods

Indexed keywords

CARBON; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GALLIUM ALLOYS; MOLECULAR MODELING; MOLECULAR ORBITALS; NANOCOMPOSITES; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; NANOTUBES; STUDIOS;

AM1 CALCULATIONS; CLAR SEXTET THEORY; COMPUTATIONAL APPROACHES; ELECTRONIC STRUCTURE METHODS; FAST CONVERGENCES; METALLIC NANOTUBES; MONOTONIC DECREASES; SEMIEMPIRICAL; SEMIEMPIRICAL CALCULATIONS; SEMIEMPIRICAL METHODS; STRUCTURE CALCULATIONS;

CARBON NANOTUBES;

EID: 56749170655     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802101726     Document Type: Article

References (20)

1. Y.N. Xia, P.D. Yang, Y.G. Sun, Y.Y. Wu, B. Mayers, B. Gates, Y.D. Yin, F. Kim, and Y.Q. Yan, One-dimensional nanostructwes: Synthesis, characterization, and applications, Adv. Mater. 15 (2003), pp. 353-389.
2. R.H. Baughman, A.A. Zakhidov, and W.A. de Heer, Carbon nanotubes - the route toward applications, Science 297 (2002), pp. 787-792.
3. F. Mercuri and A. Sgamellotti, Theoretical investigations on the funtionalization of carbon nanotubes. Inorg. Chim. Acta 360 (2007), pp. 785-793.
4. S.J. Tans, A.R.M. Verschueren, and C. Dekker, Roomtemperature transistor based on a singled carbon nanotube, Nature 393 (1998), pp. 49-52.
5. A. Rochefort, D.R. Salahub, and P. Avouris, Effects of finite length on the electronic structure of carbon nanotubes, J. Phys. Chem. B 103 (1999), pp. 641-646.
6. J. Cioslowski, N. Rao, and D. Moncrieff, Electronic structure and energetic of [5,5] and [9,0] single-walled carbon nanotubes, J. Am. Chem. Soc. 124 (2002), pp. 8485-8489.
7. F. Mercuri and A. Sgamellotti, DFT methods in the chemistry of carbon nanotubes, in Chemistry of Carbon Nanotubes, V. Basiuk and E. Basiuk, eds., American Scientific Publishers, Stevenson Ranch, 2007.
8. H.F. Bettinger, Effects of finite carbon nanotubes length on sidewall addition of fluorine atom and methylene, Org. Lett. 6 (2004), pp. 731-734.
9. E. Clar, Polycyclic Hydrocarbons, Academic Press, New York, 1964.
10. E. Clar, The Aromatic Sextet, Wiley, London, 1972.
11. J.L. Omisby and B.T. King, Clar valence bond representation of pi-bonding in carbon nanotubes, J. Org. Chem. 69 (2004), pp. 4287-4291.
12. J.L. Ormsby and B.T. King, The regioselectivity of addition to carbon nanotubes segments, J. Org. Chem. 69 (2007), pp. 4025-4038.
13. Y. Matsuo, K. Tahara, and E. Nakamura, Theoretical studies on structures and aromaticity of finite-length armchair carbon nanotubes, Org. Lett. 5 (2003), pp. 3181-3184.
14. M. Randic, Aromaticity of polycyclic conjugated hydrocarbons, Chem. Rev. 103 (2003), pp. 3449-3605.
15. M. Baldoni, A. Sgamellotti, and F. Mercuri, Finite-length models of carbon nanotubes based on Clar sextet theory, Org. Lett. 9 (2007), pp. 4267-4270.
16. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, and J.J.P. Stewart, The development and use of quantum-mechanical molecular-models ,76. AMI - a new general-purpose quantum-mechanical molecular-model, J. Am. Chem. Soc. 107 (1985), pp. 3902-3909.
17. Materials studio v.4.2 VAMP Module, Accelrys Inc., San Diego, 2005.
18. M.S. Dresselhaus, G. Dresselhaus, and P.C. Eklund, Science of Fullerenes and Carbon Nanotubes, Academic Press, San Diego, 1996.
19. W. Kabsch, Solution for best rotation to relate 2 sets of vectors, Acta Crystallogr. A 32 (1976), pp. 922-923.
20. K. Fukui, Role of frontier orbitals in chemical reactions, Science 218 (1982), pp. 747-754.