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Theoretical study of isomerism, structure, and stability of dimers of C-doped aluminide clusters (C@Al-12)(2) and (C@Al-12)(L@Al-12) (L = Si, Ge)статья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Charkin O.P., Klimenko N.M., Charkin D.O., Mebel A.M.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 51
- Номер: 4
- Год издания: 2006
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 599
- Последняя страница: 607
- DOI: 10.1134/S0036023606040152
- Аннотация: The geometric, energetic, and vibrational characteristics of the dimers of carbon-doped aluminum clusters (C@Al-12)(2), (C@Al-12)(Si@Al-12), and (C@Al-12)(Ge@Al-12) have been calculated by ab initio density functional theory B3LYP method with the basis sets 6-31G* and 6-311+G*. As distinct from the silicon and germanium analogues (Si@Al-12)(2) and (Ge@Al-12)(2) with an AA lowest-lying structure, in which the Si@Al-12 and Ge@Al-12 blocks retain the shape of distorted icosahedra A, the symmetric AA structure is not typical of the (C@Al-12)(2) dimer (itcorresponds to a transition state) and the most favorable structures are two closely spaced BB and AD isomers, in which the C@Al-12 blocks have either a distorted icosahedral (A) or nonicosahedral geometry (B, a dicapped ten-vertex polyhedron; D, a marquee with a centered hexagonal base). The calculated energy of dissociation of the most favorable isomer AD into isolated C@Al-12 (I (h) ) monomers is similar to 45 kcal/mol, which is 1.5-2 times as large as the corresponding dissociation energy of (Si@Al-12)(2) and (Ge@Al-12)(2). For mixed dimers of the (C@Al-12)(L@Al-12) type with L = Si or Ge, three types of low-lying isomers (AA, BA, and DA) are predicted in which the Si@Al-12 and Ge@Al-12 blocks retain their shape A and the C@Al-12 blocks have geometry A, B, and D, respectively. For all the isomers, the block-block bonds are comparable in length and energy to the bonds inside the blocks and have the same chemical nature. Specific features of the geometry, relative stability, ionization potentials, electron affinity, vibrational spectra, and other characteristics of doped aluminide dimers, which could be used for the identification of their isomers by spectroscopic methods, are discussed.
- Добавил в систему: Чаркин Дмитрий Олегович