ELECTRONIC-STRUCTURE OF THE HOLLOW-CAGE M(8)X(12) CLUSTERS

被引：49

作者：

LOU, L

GUO, T

NORDLANDER, P

SMALLEY, RE

机构：

[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77251

[2] RICE UNIV,DEPT PHYS,HOUSTON,TX 77251

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 07期

关键词：

D O I：

10.1063/1.465973

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 electronic structure of recently discovered hollow-cage molecule Ti8C12 has been calculated and compared to similarly shaped hypothetical molecules M8X12 (M=metal and X=B, C, or N). The cohesion of the cage is related to the sigma-bonding between M-X arising from d-sp hybridization. It is also shown that the cage can become electronically closed shell with all the valence electrons paired when the carbon is replaced by boron or nitrogen, e.g., in the formula of Sc8B12.

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页码：5301 / 5305

页数：5

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