Theoretical study of the toroidal forms of carbon and related endohedral complexes with lithium

Тип публикации: статья из журнала

Год издания: 2001

Идентификатор DOI: 10.1134/1.1410643

Аннотация: The atomic and electron structures of toroidal carbon molecules (C-240 and two C-120 isomers) and related endohedral complexes with lithium (Li-2@C-n and Li-4@C-n) were theoretically studied using both nonempirical (3-21G basis set) and semiempirical (MNDO) calculation schemes. For the metal-containing compounds, the behavior of lithium atoms embedded into internal cavities of the carbon framework was studied using methods of molecular dynamics. It is demonstrated that the structure of electron levels of metal-containing carbon complexes exhibits an embedded state in the forbidden band, which appears due to the presence of electrons accepted from metal atoms. The position of this embedded state and the bandgap width depend both on the initial carbon structure and on the amount of metal atoms incorporated. (C) 2001 MAIK "Nauka/Interperiodica".

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Издание

Журнал: PHYSICS OF THE SOLID STATE

Выпуск журнала: Vol. 43, Is. 10

Номера страниц: 1982-1988

ISSN журнала: 10637834

Место издания: MELVILLE

Издатель: AMER INST PHYSICS

Авторы

  • Kuzubov A.A. (Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Ovchinnikov S.G. (Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Avramov P.V. (Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Varganov S.A. (Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Tomilin F.N. (Inst. of Chem. and Chem. Technology,Siberian Division,Russian Academy of Sciences)

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