| Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface |
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| 作者姓名： | 邓永和 |
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| 作者单位： | College of Science, Hunan Institute of Engineering, Xiangtan 411104, China |
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| 基金项目： | Project supported by the Scientific
Research Fund of Hunan Provincial Education Department, China (Grant
No.~09B021). |
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| 摘 要： | The interaction of Ag atoms with a defective MgO(001) surface is systematically studied based on density functional theory. The Ag clusters are deposited on neutral and charged oxygen vacancies of the MgO(001) surface. The structures of Ag clusters take the shape of simple models of two- or three-dimensional (2D and 3D) metal particles deposited on the MgO surface. When the nucleation of the metal clusters occurs in the Fs (missing neutral O) centre, the interaction with the substrate is considerably stronger than that in the Fs+ (missing O-) centre. The results show that the adsorption of Ag atoms on the MgO surface with oxygen vacancy is stronger than on a clear MgO surface, thereby attracting more Ag atoms to cluster together, and forming atomic islands.
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| 关 键 词： | MgO(001) surface density functional theory calculations O defects Ag clusters |
| 收稿时间： | 2009-04-15 |
Effects of O defects on adsorption of small Ag clusterson a MgO(001) surface |
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| Deng Yong-He.Effects of O defects on adsorption of small Ag clusters on a MgO(001) surface[J].Chinese Physics B,2010,19(1):17301-017301. |
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| Authors: | Deng Yong-He |
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| Affiliation: | College of Science, Hunan Institute of Engineering, Xiangtan 411104, China |
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| Abstract: | The interaction of Ag atoms with a defective MgO(001)
surface is systematically studied based on density functional
theory. The Ag clusters are deposited on neutral and charged oxygen
vacancies of the MgO(001) surface. The structures of Ag clusters
take the shape of simple models of two- or three-dimensional (2D and
3D) metal particles deposited on the MgO surface. When the nucleation of
the metal clusters occurs in the Fs (missing neutral O)
centre, the interaction with the substrate is considerably stronger
than that in the Fs+ (missing O- ) centre. The
results show that the adsorption of Ag atoms on the MgO surface with
oxygen vacancy is stronger than on a clear MgO surface, thereby
attracting more Ag atoms to cluster together, and forming atomic
islands. |
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| Keywords: | MgO(001) surface density functional theory calculations O defects Ag clusters |
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