Theoretical DFT Study of Atomic Structure and Spin States of the Cox(C60)n (x = 3−8, n = 1,2) Complex Nanoclusters

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• 作者：Pavel Avramov ; Seiji Sakai ; Hiroshi Naramoto ; Kazumasa Narumi ; Yoshihiro Matsumoto ; Yoshihito Maeda
• 刊名：Journal of Physical Chemistry C
• 出版年：2008
• 出版时间：September 11, 2008
• 年：2008
• 卷：112
• 期：36
• 页码：13932-13936
• 全文大小：223K
• 年卷期：v.112,no.36(September 11, 2008)
• ISSN：1932-7455

文摘

Atomic structure and spin states of a set of Co_x and Co_x(C₆₀)_n (x = 3−8, n = 1, 2) clusters are studied using a sophisticated ab initio GGA calculations. It is shown that high-spin low-symmetry structure of free-standing Co_x clusters is determined by Jahn−Teller distortions. Formation of η², η²′ or η¹ coordination bonds between Co_x fragment and C₆₀ molecules through carbon hexagons results in stable complex nanoclusters with nonmonotonic change of average spin momentum upon the number of cobalt atoms in the Co_x cores. The theoretical results are compared with corresponding experimental data.