|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ИНХС РАН |
||
Theoretical study of the isomerism of stepwise-hydrogenated B-doped aluminum clusters BAl12H2n- (n=1-6) with the [B@Al-12](-) frameworkстатья
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.
- Журнал: Russian Journal of Inorganic Chemistry
- Том: 51
- Номер: 5
- Год издания: 2006
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 769
- Последняя страница: 778
- DOI: 10.1134/S0036023606050147
- Аннотация: The structure, energy, vibrational, and magnetic characteristics of stepwise-hydrogenated borondoped aluminum clusters B@A(12)H(2n)(-) (n = 1-6) have been calculated by ab initio density functional theory B3LYP method with the basis sets 6-31G* and 6-311+G*. The results are compared with those of analogous calculations of the related series Al@A(12)H(2n)(t-). The substitution of boron for the endohedral aluminum atom sharply changes the structure of isomers, their arrangement on the energy scale, and their stability toward the elimination of H-2 molecules. Differences in the behavior of these properties on varying n in the Al@A(12)H(2n)(t-) and B@A(12)H(2n)(t-) families are traced, and the effect of the dopant on these properties is examined.
- Добавил в систему: Чаркин Дмитрий Олегович