Calcium d states:: Chemical bonding of CaC6

被引：19

作者：

Deng, Shuiquan ^{[1
]}

Simon, Arndt ^{[1
]}

Koehler, Juergen ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2008年 / 47卷 / 35期

关键词：

ab initio calculations; calcium; carbon; electronic structure; intercalations;

D O I：

10.1002/anie.200801985

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The Ca3d state is a necessary and sufficient condition to produce an interlayer band in CaC6 according to model and first-principles studies, and this band cannot be considered to be a free-electron band. Involvement of the Ca 3d state in the chemical bonding and its tight-binding character explain the unusual Ca isotope effect in CaC6. The picture shows the orbital topology of one of the Fermi states of CaC6. (Figure Presented). © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：6703 / 6706

页数：4

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