| Aun(n=2,3,4)团簇与乙醇分子相互作用的第一性原理研究 |
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| 引用本文： | 于永江,杨传路,安义鹏,王华阳.Aun(n=2,3,4)团簇与乙醇分子相互作用的第一性原理研究[J].物理学报,2011,60(2):23102-023102. |
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| 作者姓名： | 于永江 杨传路 安义鹏 王华阳 |
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| 作者单位： | 鲁东大学物理学院,烟台 264025 |
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| 基金项目： | 山东省自然科学基金(批准号: Z2008A02 )资助的课题. |
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| 摘 要： | 利用密度泛函理论研究了Aun(n=2,3,4)团簇与乙醇分子的吸附机理.研究结果表明:Aun(n=2,3,4)团簇分别能够吸附1到n个乙醇分子,生成Aun-(C2H6O)1-n配合物;Au4团簇吸附乙醇分子有多种构型,通过分析吸附能和Mulliken电荷分布,确定了4个乙醇分子的吸附顺序及相应的稳定构型;Aun(n=3,4)团簇在吸附最后一个乙醇分子时改变了前面Au—O成键的作用模式,而是选择Au—H成键;作为吸附主体的金团簇和被吸附的乙醇分子在吸附前后构型变化都很少,它们之间的吸附作用为弱相互作用.
关键词：
金团簇
乙醇分子
密度泛函理论
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| 关 键 词： | 金团簇 乙醇分子 密度泛函理论 |
| 收稿时间： | 2/4/2010 12:00:00 AM |
First principles study on the interaction of Aun(n=2,3,4) clusters with ethanol molecules |
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| Yu Yong-Jiang,Yang Chuan-Lu,An Yi-Peng,Wang Hua-Yang.First principles study on the interaction of Aun(n=2,3,4) clusters with ethanol molecules[J].Acta Physica Sinica,2011,60(2):23102-023102. |
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| Authors: | Yu Yong-Jiang Yang Chuan-Lu An Yi-Peng Wang Hua-Yang |
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| Institution: | School of Physics, Ludong University,Yantai 264025,China;School of Physics, Ludong University,Yantai 264025,China;School of Physics, Ludong University,Yantai 264025,China;School of Physics, Ludong University,Yantai 264025,China |
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| Abstract: | The mechanism of the adsorption between Aun ( n = 2,3,4) clusters and ethanol molecules is investigated with the density functional theory. It is found that Aun(n = 2,3,4) clusters can adsorb several ethanol molecules to form the Aun- (C2H6O)1-ncompounds. There are many adsorbing conformations when the ethanol molecules are adsorbed by the Au4 cluster. The adsorbing sequence and the corresponding stable configurations are confirmed through the analysis of the adsorption energies and the Mulliken electrical ... |
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| Keywords: | Au cluster ethanol density functional theory |
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