Theory of (La,Y) endohedrally doped fullerenes: The past and the present

被引：0
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作者：
Andreoni, W
Curioni, A
机构：
来源：
CHEMICAL PHYSICS OF FULLERENES 10 (AND 5) YEARS LATER: THE FAR-REACHING IMPACT OF THE DISCOVERY OF C60 | 1996年 / 316卷
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中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present a brief overview of theoretical studies of the structural and electronic properties of endohedrally doped fullerenes. Very recent ab-initio molecular dynamics simulations on La@C-82 and La@C-60 are discussed. Beyond providing information on the dynamics itself, they show the incompleteness of previous calculations of the structure and also the strong limitations of a static picture. Whenever possible, comparison with experiment is made, and future work as well as open issues are outlined.
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页码：183 / 196
页数：14
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