SELF-CONSISTENT ELECTRONIC-STRUCTURE OF CHEMISORPTION BONDING - C (2X2) O ON NI(001)

被引：47

作者：

WANG, CS

FREEMAN, AJ

机构：

[1] NORTHWESTERN UNIV,DEPT PHYS,EVANSTON,IL 60201

[2] ARGONNE NATL LAB,ARGONNE,IL 60439

来源：

PHYSICAL REVIEW B | 1979年 / 19卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.19.4930

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for c(2×2) O on Ni(001). We find O 2p bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data. © 1979 The American Physical Society.

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页码：4930 / 4934

页数：5

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