Freedom and constraints of a metal atom encapsulated in fullerene cages

被引:90
作者
Andreoni, W [1 ]
Curioni, A [1 ]
机构
[1] SCUOLA NORMALE SUPER PISA, I-56126 PISA, ITALY
关键词
D O I
10.1103/PhysRevLett.77.834
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Ab initio molecular dynamics applied to fullerenes with La and Y inside reveals an unforeseen picture of these fascinating host-guest complexes and answers long-standing basic questions on the metal-cage interaction. Adsorption sites of the metal atom, nature, and time scale of its motion are identified. They depend on the cage structure in a simple way, applicable to any fullerenelike host with electron donors inside. Results for (La, Y)@C-82 are consistent with experiment and suggest its potential as electronic molecular switch. Light is shed onto the strikingly poorer stability of (La, Y)@C-80.
引用
收藏
页码:834 / 837
页数:4
相关论文
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