Total Structural Energy of Top-Site-Adsorbed CO/Nix --Cu1-x Systems
ZHANG Hui, ZHANG Guo-Ying, LI Xing
College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034
Total Structural Energy of Top-Site-Adsorbed CO/Nix --Cu1-x Systems
ZHANG Hui;ZHANG Guo-Ying;LI Xing
College of Physical Science and Technology, Shenyang Normal University, Shenyang 110034
关键词 ：
73.20.-r ,
71.15.Nc ,
71.20.Be
Abstract ： We construct an atomic group model of the disordered binary alloy Nix --Cu1-x for the cases that the surface composition segregation exists or not. According the model, we calculate the electronic structure in a top site of Nix --Cu1-x alloy surface by using the recursion method when CO absorbed on the Nix --Cu1-x surface under the condition of coverage 0.5. The calculation result indicates that chemical absorption of CO reduces the density of states of the disordered binary alloy Nix --Cu1-x , widens the energy band, and strengthens the covalent bonds between the d electron of Ni and s or p electron of CO. Chemisorption of CO inhibits the enrichment of atom Cu on the alloy surface especially when bulk Ni concentration x is less than 0.8.
Key words ：
73.20.-r
71.15.Nc
71.20.Be
出版日期: 2005-03-01
:
73.20.-r
(Electron states at surfaces and interfaces)
71.15.Nc
(Total energy and cohesive energy calculations)
71.20.Be
(Transition metals and alloys)
引用本文:
ZHANG Hui;ZHANG Guo-Ying;LI Xing. Total Structural Energy of Top-Site-Adsorbed CO/Nix --Cu1-x Systems[J]. 中国物理快报, 2005, 22(3): 675-677.
x --Cu1-x Systems. Chin. Phys. Lett., 2005, 22(3): 675-677.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2005/V22/I3/675
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