CLUSTER MODEL FOR ELECTRONIC-STRUCTURE AND BONDING MECHANISM OF INTERSTITIAL HYDROGEN IN IRON SERIES TRANSITION-METALS

被引：58

作者：

ADACHI, H

IMOTO, S

机构：

[1] Department of Nuclear Engineering, Faculty of Engineering, Osaka University

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1979年 / 46卷 / 04期

关键词：

D O I：

10.1143/JPSJ.46.1194

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electronic structure calculations have been carried out for small clusters of iron series transition metals containing an interstitial hydrogen atom by the discrete variational Xα method. The hydrogen-metal bonding level is formed below the bottom of the d band. The electron transfer from metal to hydrogen occurs, though the additional electron by hydrogenation occupies the 3d hole to raise the Fermi level. The covalent bonding between H 1s and metal 3d is rather strong in all cases. Change in metal-metal bond by interstitial hydrogen is also significant in the bonding mechanism. © 1979, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.

引用

页码：1194 / 1200

页数：7

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