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Автор(ы) : Fedorov A. S., Fedorov D. A., Kuzubov A. A., Avramov P. V., Nishimura Y., Irle S., Witek H. A.
Заглавие : Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability
Разночтения заглавия :авие SCOPUS: Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability
Место публикации : Phys. Rev. Lett.: AMER PHYSICAL SOC, 2011. - Vol. 107, Is. 17. - Ст.175506. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.107.175506
Примечания : Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations.
Предметные рубрики: CHEMICAL MOLECULAR-DYNAMICS
C-60
BUCKMINSTERFULLERENE
MECHANISM
ROAD
Ключевые слова (''Своб.индексиров.''): carbon nanostructures--kinetic factors--kinetic stability--thermal vibration--carbon nanotubes--fullerenes--isomers--kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.
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