Localisation of adsorbate-induced demagnetisation: CO chemisorbed on Ni{110}

被引：109

作者：

Ge, Q ^{[1
]}

Jenkins, SJ ^{[1
]}

King, DA ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 327卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(00)00850-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations for the structural, electronic and magnetic properties of clean and CO-adsorbed Ni{110} demonstrate that the spin-structure of the surface depends upon adsorption geometry in a highly localised fashion. The magnetic moments of top-layer atoms are enhanced on the clean surface, and attenuated by CO adsorption. Strikingly, however, the adsorbate-induced demagnetisation is limited primarily to those surface atoms directly bonded to the molecule. The adsorbate itself was found to be only weakly magnetised, in the opposite sense to the surface majority spin. (C) 2000 Published by Elsevier Science B.V.

引用

页码：125 / 130

页数：6

共 26 条

[1]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[2] CO CHEMISORPTION ON NI(110)-EFFECT ON SURFACE MAGNETISM [J].