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| 第一性原理研究氧空位对Ag在MgO(001)面吸附的影响 | |
| 引用本文： | 余伟阳,王时茂,胡玉林,唐壁玉.第一性原理研究氧空位对Ag在MgO(001)面吸附的影响[J].原子与分子物理学报,2009,26(1):163-170. |
| 作者姓名： | 余伟阳 王时茂 胡玉林 唐壁玉 |
| 作者单位： | 1. 河南理工大学物理化学系,焦作,454001;湘潭大学材料与光电物理学院低维材料及其应用技术教育部重点实验室,湘潭,411105 2. 河南理工大学物理化学系,焦作,454001 3. 湘潭大学材料与光电物理学院低维材料及其应用技术教育部重点实验室,湘潭,411105 |
| 摘 要： | 采用基于密度泛函理论的第一性原理研究方法，应用Vienna Ab-initio Simulation Package (VASP)，计算了氧空位对Ag原子在MgO(001)面吸附的影响．通过成键过程中电荷密度的变化以及电荷转移的讨论，从原子尺度上分析了MgO(001)面空位点Fs和Fs+对其吸附、聚集与成核属性的影响以及吸附的能量属性.结果表明，相对清洁的MgO表面而言，Ag原子吸附在O空位时，能够更牢固地与MgO表面结合，并吸引更多的Ag原子聚集在一起，形成一个个独立的Ag原子岛. |
| 关 键 词： | 第一性原理 密度泛函理论 氧化镁 空位 吸附 团簇 |
| 收稿时间： | 4/2/2008 12:00:00 AM |
The influence of oxygen vacancies on Ag atoms adoption on MgO(001) surface: first-principles study |
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| YU Wei-yang,WANG Shi-mao,HU Yu-lin and TANG Bi-yu.The influence of oxygen vacancies on Ag atoms adoption on MgO(001) surface: first-principles study[J].Journal of Atomic and Molecular Physics,2009,26(1):163-170. | |
| Authors: | YU Wei-yang WANG Shi-mao HU Yu-lin and TANG Bi-yu |
| Institution: | Department of Physics and Chemistry, Henan Polytechnic University,epartment of Physics and Chemistry, Henan Polytechnic University,Department of Physics, Xiangtan University, Key Laboratory of Low Dimensional Materials and Application Technology, Chinese Minister of Education,Department of Physics, Xiangtan University, Key Laboratory of Low Dimensional Materials and Application Technology, Chinese Minister of Education |
| Abstract: | Using first-principle method based on density-function theory, we have studied the influence of Oxygen vacancy on Ag adsorption on MgO(001) surface. Adsorption energy, adhesion energy and formation energy of Ag cluster. The density of charge and the transfer of the electrons were analyzed and discussed to reveal the underlying mechanism for the influence of Fs and Fs+ oxygen vacancies on adsorption, and cluster formation. The results were that, against clear MgO surface, the adsorption of Ag atoms on the MgO surface with Oxygen vacancy was more strongly, attracting more Ag atoms to cluster together, and forming atomic island. |
| Keywords: | First-principle calculation Density function theory(DFT) Magnesium oxide Vacancy Adsorption Clusters |
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