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A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)(2)статья
Статья опубликована в высокорейтинговом журнале
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: Tchougreeff Anderi L., Dronskowski Richard
- Журнал: Journal of Computational Chemistry
- Том: 29
- Номер: 13
- Год издания: 2008
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 2220
- Последняя страница: 2233
- DOI: 10.1002/jcc.20987
- Аннотация: We study numerically the crystal and electronic structure of the room temperature organometallic ferromagnet of general composition V(TCNE)(x) x y solvent with x approximate to 2, starting from both the experimental structure of its iron analog which results from the EXAFS experiment as well as the theoretical model compatible with magnetic measurements on this type of compounds. The results of the numerical study performed at the density functional level of theory show that the experimentally determined structure complies with the magnetic measurements and thus can serve as a prototype structure for the entire family of the M(TCNE)(2) organometallic magnets. Both the results of the numerical study and the magnetic experiments are interpreted using a proposed model Hamiltonian. (C) 2008 Wiley Periodicals, Inc.
- Добавил в систему: Чугреев Андрей Львович