ELECTRONIC-STRUCTURE AND BONDING IN CAC2

被引：29

作者：

RUIZ, E

ALEMANY, P

机构：

[1] UNIV BARCELONA,DEPT QUIM FIS,E-08028 BARCELONA,SPAIN

[2] UNIV BARCELONA,DEPT QUIM INORGAN,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 10期

关键词：

D O I：

10.1021/j100010a022

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 CaC2 has been studied by means of periodic Hartree-Fock calculations. Analysis of the band structure and the electronic density reveals a highly ionic character for this compound. undistorted CaC2 structure, with the dicarbide units aligned along the c axis, is calculated to be the most stable one. According to our results, rotation of these groups at low temperatures should be severely hindered.

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页码：3114 / 3119

页数：6

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