| 碱金属离子在汞金属界面吸附作用的量子化学研究 |
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| 引用本文： | 于洋,于春阳,宫利东. 碱金属离子在汞金属界面吸附作用的量子化学研究[J]. 北华大学学报(自然科学版), 2011, 0(3): 293-295 |
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| 作者姓名： | 于洋 于春阳 宫利东 |
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| 作者单位： | 辽宁师范大学化学化工学院; |
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| 基金项目： | 国家自然科学基金项目(20703022,21011120087) |
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| 摘 要： | 应用量子化学方法对碱金属离子在汞金属界面的吸附作用进行了研究.选取汞金属界面的3个典型的位置(空穴、桥位和顶点),采用MP2方法计算得到Li+、Na+、K+3种离子在汞表面不同位置的吸附能.结果 表明:3种金属离子都是在空穴位置有较大的吸附能,然后是桥位和顶点位置;对于平衡结构,从Li+到Na+和K+,随着离子半径的增...
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| 关 键 词： | 汞金属界面 碱金属离子 吸附能 量子化学方法 |
Quantum Chemistry Study of the Adsorption of Alkali Metal Cations on the Mercury Surface |
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| YU Yang,YU Chun-yang,GONG Li-dong. Quantum Chemistry Study of the Adsorption of Alkali Metal Cations on the Mercury Surface[J]. Journal of Beihua University(Natural Science), 2011, 0(3): 293-295 |
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| Authors: | YU Yang YU Chun-yang GONG Li-dong |
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| Affiliation: | YU Yang,YU Chun-yang,GONG Li-dong(Faculty of Chemistry and Chemical Engineering of Liaoning Normal University,Dalian 116029,China) |
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| Abstract: | The absorption interactions between alkali metals cations and the mercury interface were studied by a quantum chemical method.Three typical sites of mercury interface,the hollow,bridge and top sites were chosen to calculate the adsorption energy with MP2 method.It is revealed that the hollow site has the largest adsorption energy,followed by the bridge and top sites.Moreover,as the ionic radius increases from Li+ to Na+ and K+,the distance between the cation and the mercury interface increases,while the abs... |
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| Keywords: | mercury interface alkali metal cations adsorption energy quantum chemistry |
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