GEOMETRIC AND ELECTRONIC-STRUCTURES OF [TI8C12] - ANALOGIES WITH C-60

被引：108

作者：

DANCE, I

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1992年 / 24期

关键词：

D O I：

10.1039/c39920001779

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Local density functional calculations for [Ti8C12], observed as a positive ion by Castleman et al., yield distances Ti-C 1.99, C-C 1.40, Ti-Ti 3.02 angstrom for the pentagonal dodecahedral (T(h)) structure in which C2 units cap the faces of the Ti8 cube, but indicate a much more stable isomer in which six C2 units occupy the butterflies of a Ti8 tetracapped tetrahedron, and point to significant reactivity patterns.

引用

页码：1779 / 1780

页数：2