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Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability / A. S. Fedorov [et al.] // Phys. Rev. Lett. - 2011. - Vol. 107, Is. 17. - Ст. 175506, DOI 10.1103/PhysRevLett.107.175506. - 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. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
CHEMICAL MOLECULAR-DYNAMICS
   C-60
   BUCKMINSTERFULLERENE
   MECHANISM
   ROAD
Кл.слова (ненормированные):
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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Держатели документа:
[Fedorov, A. S.
Fedorov, D. A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Avramov, P. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Avramov, P. V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Nishimura, Y.
Irle, S.] Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Nishimura, Y.
Irle, S.] Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Witek, Henryk A.] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[Witek, Henryk A.] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Institute for Advanced Research, Department of Chemistry, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Department of Applied Chemistry, Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nishimura, Y.; Irle, S.; Witek, H. A.
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Electronic and atomic structures of the isomers of endohedral and exohedral fullerene complexes with two lithium atoms / A. A. Kuzubov [et al.] // Phys. Solid State. - 2001. - Vol. 43, Is. 9. - P. 1794-1799, DOI 10.1134/1.1402242. - Cited References: 21 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
VIBRATION-ROTATION BANDS
   INFRARED ROTATION
   C-60
   BUCKMINSTERFULLERENE
   ION
Аннотация: The electronic structures of all the possible isomers of endohedral and exohedral C(60) fullerene complexes with two lithium atoms are theoretically investigated. It is found that the electronic structures of these compounds are characterized by an impurity filled-level state determining the band gap. The location of the impurity state and, correspondingly, the band gap of the exohedral fullerene complexes depend on the coordination mode and the distance between the alkali metal ions. A similar dependence is observed for the total energy of the exohedral fullerene complex under investigation. (C) 2001 MAIK "Nauka/ Interperiodica".

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Держатели документа:
Krasnoyarsk State Tech Univ, Krasnoyarsk, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
ИХХТ СО РАН

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Varganov, S. A.; Tomilin, F. N.; Томилин, Феликс Николаевич
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Avramov, P. V.
Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules / P. V. Avramov, B. I. Yakobson, G. E. Scuseria // Phys. Solid State. - 2006. - Vol. 48, Is. 1. - P. 177-184, DOI 10.1134/S106378340601032X. - Cited References: 23 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
DYNAMICS SIMULATIONS
   FULLERENES
   COMPLEXES
   BUCKMINSTERFULLERENE
   HELIUM
   ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Rice Univ, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Center for Biological and Environmental Nanotechnology, Rice University, Houston, TX 77005-1892, United States

Доп.точки доступа:
Yakobson, B. I.; Scuseria, G. E.; Аврамов, Павел Вениаминович
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