Chemical bonding of 3d transition-metal disilicides

被引：13

作者：

Nishitani, SR ^{[1
]}

Fujii, S

Mizuno, M

Tanaka, I

Adachi, H

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Kyoto 6068501, Japan

[2] Kobe Steel Ltd, Nishi Ku, Kobe, Hyogo 6512271, Japan

[3] Kyoto Univ, Dept Energy Sci & Technol, Kyoto 6068501, Japan

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.58.9741

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The bonding properties of 3d transition-metal (TM) disilicides are explored by the use of the discrete variational X alpha cluster method. The calculated density of states of whole 3d TM disilicides reproduce well the characters obtained by photoemission spectroscopy. Mulliken's population analysis reveals that the bonding is dominated by the comparable interactions of TM-Si and Si-Si. The main participant of TM-Si bonds shifts from 3d-Si bonding for the middle 3d TM disilicides to 4sp-Si bonding for the late 3d TM disilicides. [S0163-1829(98)06139-6].

引用

页码：9741 / 9745

页数：5

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