ab initio calculations;
spin-polarized surface states;
long-range interactions;
D O I:
10.1016/j.commatsci.2004.09.053
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
Ab initio calculations of surface-state mediated interactions between Cu adatoms on transition metal surfaces are presented. We concentrate on Co/Cu(111) and Co(0001) substrates and compare results with our calculations for Cu(111). Our studies show that surface states of Co/Cu(111) and Co(0001) are spin-polarized. We reveal that long-range interactions between adatoms are mainly determined by sp-majority states. In contrast to Cu(111) and Co/Cu(111), the interaction between adatoms on Co(0001) is strongly suppressed at large adsorbate separations. (c) 2005 Elsevier B.V. All rights reserved.
机构:
Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R ChinaChinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China
Wang, Zhaohui
Gong, Xiangjun
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机构:
S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R ChinaChinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China
Gong, Xiangjun
Ngai, To
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机构:
Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R ChinaChinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China