Exploring the Stability of Golden Fullerenes

被引：37

作者：

Johansson, Mikael P. ^{[1
]}

Vaara, Juha ^{[2
]}

Sundholm, Dage ^{[3
]}

机构：

[1] Aarhus Univ, Lundbeck Fdn Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

[2] Univ Helsinki, Dept Chem, Phys Chem Lab, FI-00014 Helsinki, Finland

[3] Univ Helsinki, Dept Chem, Lab Instruct Swedish, FI-00014 Helsinki, Finland

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 49期

基金：

芬兰科学院;

关键词：

D O I：

10.1021/jp808076f

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：

The golden fullerenes. Au-32, Au-50, and Au-72 are reinvestigated, using high-level relativistic density functional theory (DFT). Their stability is found to be highly dependent on the electron count fulfilling the criterion of spherical aromaticity, which in turn is sensitive to relativity. Only neutral and cationic Au-32 are shown to be stable with respect to alternative, space-filling isomers. Endohedrally doping Au-32 with an alkali metal cation significantly increases its thermal stability, facilitating experimental preparation of the hollow cluster.

引用

页码：19311 / 19315

页数：5

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