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
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.
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页码:1194 / 1200
页数:7
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