TIGHT-BINDING PARAMETERS FOR CHEMISORPTIVE BONDS OF TRANSITION-METALS WITH HYDROGEN, OXYGEN AND SULFUR

被引：26

作者：

BOUDEVILLE, Y

ROUSSEAUVIOLET, J

CYROTLACKMANN, F

KHANNA, SN

机构：

[1] CNRS,TRANSIT PHASES GRP,F-38042 GRENOBLE,FRANCE

[2] ECOLE POLYTECH FED LAUSANNE,PHYS EXPTL LAB,CH-1007 LAUSANNE,SWITZERLAND

来源：

JOURNAL DE PHYSIQUE | 1983年 / 44卷 / 03期

关键词：

D O I：

10.1051/jphys:01983004403043300

中图分类号：

学科分类号：

摘要：

Calculations of the tight-binding parameters are worked out for Fe, Co, Ni, Cu, Pd, Pt bonds either in metal-metal bonds or in chemisorptive bonds with oxygen, sulfur, hydrogen, nitrogen, etc. Parameters are extracted from Herman-Skillman atomic self-consistent Hartree-Fock-Slater calculations with alpha -Schwartz correlation values. Variations of these parameters with adsorption distances are established. Surface crystal field effects and the role of three-center integrals are discussed.

引用

页码：433 / 446

页数：14

共 23 条

[1]

Bass JN., 1973, ADV QUANTUM CHEM, V7, P263, DOI [10.1016/S0065-3276(08)60564-X, DOI 10.1016/S0065-3276(08)60564-X]

[2] ABINITIO CALCULATION OF TIGHT-BINDING PARAMETERS OF THE NI-NI,NI-H,NI-O,NI-S BONDS [J].

BOUDEVILLE, Y ;

ROUSSEAUVIOLET, J ;

CYROTLACKMANN, F ;

KHANNA, SN .

SOLID STATE COMMUNICATIONS, 1981, 39 (02) :253-256

[3]

BULLETT DW, 1980, SOLID STATE PHYS, V35, P129

[4] ENERGY BANDS IN FERROMAGNETIC NICKEL [J].

CONNOLLY, JW .

PHYSICAL REVIEW, 1967, 159 (02) :415-&

[5]

CYROTLACKMANN F, 1980, STUDIES SURFACE CATA, V4, P241

[6] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM [J].

DESCLAUX, JP .

COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) :31-45

[7] SURFACE DENSITIES OF STATES IN CLEAVED TRANSITION-METALS [J].

DESJONQUERES, MC ;

CYROTLACKMANN, F .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1975, 5 (07) :1368-1384

[8]

EDMONDS AR, 1974, ANGULAR MOMENTUM QUA, P45

[9]

Heine V., 1981, SOLID STATE PHYS, V35, P1

[10]

Herman F., 1963, ATOMIC STRUCTURE CAL

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