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 liПоказать полностьюthium 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".
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