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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 |
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| Cite this article: |
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ZHANG Hui, ZHANG Guo-Ying, LI Xing 2005 Chin. Phys. Lett. 22 675-677 |
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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.
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| Keywords:
73.20.-r
71.15.Nc
71.20.Be
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Published: 01 March 2005
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| PACS: |
73.20.-r
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(Electron states at surfaces and interfaces)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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71.20.Be
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(Transition metals and alloys)
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