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| 论文编号: |
1222140120140186 |
| 第一作者所在部门: |
煤转化国家重点实验室 |
| 中文论文题目: |
Adsorption Structures and Energies of Cun Clusters on the Fe(110)and Fe3C(001) Surfaces
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| 英文论文题目: |
Adsorption Structures and Energies of Cun Clusters on the Fe(110)and Fe3C(001) Surfaces
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| 论文题目英文: |
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| 作者: |
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| 论文出处: |
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| 刊物名称: |
J.Phys.Chem.C
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| 年: |
2014
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| 卷: |
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| 期: |
118 |
| 页: |
21963-21974 |
| 联系作者: |
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| 收录类别: |
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| 影响因子: |
4.835
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| 摘要: |
Spin-polarized density functional theory computations
have been carried out to investigate the adsorption con？gurations of
Cun (n =1？7, 13) on the most stable Fe(110) and Fe3C(001)
surfaces. On both surfaces the adsorbed Cun clusters favor aggregation
over dispersion, and monolayer adsorption con？gurations are more
favored thermodynamically than the two-layer adsorbed structures
because of the stronger Fe？Cu interaction over the Cu？Cu bonding.
On the basis of the computed adsorption energ |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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