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| 密度泛函理论研究Hg与Auqn(n=1—6, q=0,+1,-1) 团簇的相互作用 |
| 郭培红1, 刘志超1, 孙路石2, 向军2, 苏胜2, 张安超3 |
| (1)河南理工大学机械与动力工程学院,焦作 454003; (2)华中科技大学煤燃烧国家重点实验室,武汉 430074; (3)华中科技大学煤燃烧国家重点实验室,武汉 430074;河南理工大学机械与动力工程学院,焦作 454003 |
| Density functional study of interation of Hg with small gold clusters |
| Guo Pei-Hong1, Liu Zhi-Chao1, Sun Lu-Shi2, Xiang Jun2, Su Sheng2, Zhang An-Chao3 |
| (1)School of Mechanical and Power Enginneering, Henan Polytechnic University, Jiaozuo 454003, China; (2)State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China; (3)State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China;School of Mechanical and Power Enginneering, Henan Polytechnic University, Jiaozuo 454003, China |
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摘要： 采用密度泛函理论中的广义梯度近似对Hg与小团簇Au qn (n=1—6, q=0, +1, -1)的相互作用进行了系统研究. 结果表明,除Au5+,-团簇外,前线分子轨道理论可以成功预测大部分Au n Hg q 复合物的最低能量结构. Aun团簇对Hg的吸附受团簇尺寸大小和团簇所携带电荷的影
关键词：
密度泛函理论
汞
金团簇
吸附能
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Abstract： Elemental mercury (Hg) adsorptions on small neutral, cationic and anionic gold clusters, Auqn (n=1—6, q=0, +1, -1), are systematically investigated by using the density functional theory(DFT) in the generalized gradient approximation. The result shows that the frontier molecular orbital theory (FMOT) is useful for predicting the favorable binding configurations of Hg adsorbed on neutral and charged Aun clusters. Most of the lowest energy AunHg complexes can be successfully predicted. The size and the charge state of the clusters have strong influence on the adsorption of Hg on gold clusters. The adsorption energy on the neutral clusters reaches a local maximum at n=4, which is about 0.661eV. The adsorption energies for cationic clusters decrease with cluster size increasing, although there is a local peak at n=5. Similarly, for anionic clusters, the adsorption energies decrease with cluster size, except for n=3. The adsorption energies on the cationic clusters are generally stronger than those on the neutral and anionic clusters. For the lowest energy AunHg complexes, an approximate linear correlation between the adsorption energy and the Mulliken charge on adsorbed Hg is found. The more the charges transfer to the cluster, the higher the adsorption energy is.
Keywords：
density functional theory
mercury
gold cluster
adsorption energy
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收稿日期: 2010-10-08
出版日期: 2011-07-15
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| 基金: 国家重点基础研究发展计划项目(批准号:2010CB227003),国家自然科学基金(批准号:50976038)和河南省重点学科(批准号:507907)资助的课题. |
| 引用本文: |
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孙路石,张安超,向军 等 . 密度泛函理论研究Hg与Auqn(n=1—6, q=0,+1,-1) 团簇的相互作用. 物理学报, 2011, 60(7): 073103.
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| Cite this article: |
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Sun Lu-Shi,Zhang An-Chao,Xiang Jun et al. Density functional study of interation of Hg with small gold clusters. Acta Phys. Sin., 2011, 60(7): 073103.
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| URL: |
| http://wulixb.iphy.ac.cn/CN/Y2011/V60/I7/073103 |
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2011, Vol. 60 
