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EPR spectrum of the Y@C-82 metallofullerene isolated in solid argon matrix: hyperfine structure from EPR spectroscopy and relativistic DFT calculationsстатья
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: Misochko Eugenii Ya, Akimov Alexander V., Belov Vasilii A., Tyurin Daniil A., Bubnov Vyacheslav P., Kareev Ivan E., Yagubskii Eduard B.
- Журнал: Physical Chemistry Chemical Physics
- Том: 12
- Номер: 31
- Год издания: 2010
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- Первая страница: 8863
- Последняя страница: 8869
- DOI: 10.1039/b926279b
- Аннотация: The EPR spectrum of the Y@C-82 molecules isolated in solid argon matrix was recorded for the first time at a temperature of 5 K. The isotropic hyperfine coupling constant (hfcc) A(iso) = 0.12 +/- 0.02 mT on the nucleus Y-89 as derived from the EPR spectrum is found in more than two times greater than that obtained in previous EPR measurements in liquid solutions. Comparison of the measured hfcc on a metal atom with that predicted by density-functional theory calculations (PBE/L22) indicate that relativistic method provides good agreement between experiment in solid argon and theory. Analysis of the DFT calculated dipole-dipole hf-interaction tensor and electron spin distribution in the endometallofullerenes with encaged group 3 metal atoms Sc, Y and La has been performed. It shows that spin density on the scandium atom represents the Sc d(yz) orbital lying in the symmetry plane of the C-2v fullerene isomer and interacting with two carbon atoms located in the para-position on the fullerene hexagon. In contrast, the configuration of electron spin density on the heavier atoms, Y and La, is associated with the hybridized orbital formed by interaction of the metal d(yz) and p(y) electronic orbitals.
- Добавил в систему: Тюрин Даниил Александрович