Standard enthalpies of formation of finite-length (5, 5) single-walled carbon nanotube
作者： Chenghua Sun , Gaoqing Lu , Huiming Cheng , None
DOI: 10.1007/S11051-007-9335-2
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摘要: Standard enthalpies of formation (\(\Updelta_f H^{0}\)) finite-length (5, 5) single-walled carbon nanotubes (SWNTs) are calculated with the framework density functional theory. Approximate expressions have been proposed for both H-terminated and C30-capped SWNTs, based upon which values reproduced within several kilocalories per mole. It is also found that standard contributed by carbon, \(\Updelta_f H^{0}({\mathbf C}\)), oscillate increment cluster size, suggesting dependence relative stability on axial length.
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BA Hess Jr, LJ Schaad, Ab Initio Calculation of Resonance Energies. Benzene and Cyclobutadiene Journal of the American Chemical Society. ,vol. 105, pp. 7500- 7505 ,(1983) , 10.1021/JA00364A600
Dirk Bakowies, Walter Thiel, MNDO Study of Large Carbon Clusters Journal of the American Chemical Society. ,vol. 113, pp. 3704- 3714 ,(1991) , 10.1021/JA00010A012
Jerzy Cioslowski, Niny Rao, David Moncrieff, Electronic structures and energetics of [5,5] and [9,0] single-walled carbon nanotubes. Journal of the American Chemical Society. ,vol. 124, pp. 8485- 8489 ,(2002) , 10.1021/JA0126879
R.D. Chirico, S.E. Knipmeyer, A. Nguyen, W.V. Steele, The thermodynamic properties to the temperature 700 K of naphthalene and of 2,7-dimethylnaphthalene The Journal of Chemical Thermodynamics. ,vol. 25, pp. 1461- 1494 ,(1993) , 10.1006/JCHT.1993.1148
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Jia Li, Gang Zhou, Li Yang, Jian Wu, Wenhui Duan, Long periodic oscillation of electronic properties in capped finite-length armchair carbon nanotubes Physical Review B. ,vol. 71, pp. 073409- ,(2005) , 10.1103/PHYSREVB.71.073409
Yutaka Matsuo, Kazukuni Tahara, Eiichi Nakamura, Theoretical Studies on Structures and Aromaticity of Finite-Length Armchair Carbon Nanotubes Organic Letters. ,vol. 5, pp. 3181- 3184 ,(2003) , 10.1021/OL0349514
Naomi Mizorogi, Jun-ichi Aihara, PM3 localization energies for the isolated-pentagon isomers of the C84 fullerene Physical Chemistry Chemical Physics. ,vol. 5, pp. 3368- 3371 ,(2003) , 10.1039/B304137A
X. Liu, T.G. Schmalz, D.J. Klein, Favorable structures for higher fullerenes Chemical Physics Letters. ,vol. 188, pp. 550- 554 ,(1992) , 10.1016/0009-2614(92)80864-8
C. L. Kane, E. J. Mele, Size, Shape, and Low Energy Electronic Structure of Carbon Nanotubes Physical Review Letters. ,vol. 78, pp. 1932- 1935 ,(1997) , 10.1103/PHYSREVLETT.78.1932