| 氮原子在钨低指数表面上的吸附和振动 |
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| 引用本文： | 王重阳,冷冰,孙绍鹏,郝策,王泽新.氮原子在钨低指数表面上的吸附和振动[J].辽宁化工,2008,37(11). |
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| 作者姓名： | 王重阳 冷冰 孙绍鹏 郝策 王泽新 |
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| 作者单位： | 1. 大连理工大学精细化工国家重点实验室,辽宁,大连,110023
2. 山东师范大学化学系,山东,济南,250014 |
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| 摘 要： | 应用原子和表面簇合物相互作用的5参数Morse势法(5-MP)对N-W低指数表面体系进行了研究,并获得了全部临界点特性以及3个面的势能面.计算结果表明:在低覆盖度下,N原子优先吸附在W(100)面的四重洞位H,获得62 meV的垂直振动频率;在W(110)面上只存在三重洞位H3的稳定吸附态,垂直振动频率为43 meV;在W(111)面上最稳定的吸附位为赝式三重位H3,垂直振动频率为79 meV.
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| 关 键 词： | N-W表面体系 5-MP势 表面吸附 低指数面 |
Adsorption and Vibration of Nitrogen Atom on Low - index Tungsten Surfaces |
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| WANG Chong-yang,LENG Bing,SUN Shao-peng,HAO Ce,WANG Ze-xin.Adsorption and Vibration of Nitrogen Atom on Low - index Tungsten Surfaces[J].Liaoning Chemical Industry,2008,37(11). |
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| Authors: | WANG Chong-yang LENG Bing SUN Shao-peng HAO Ce WANG Ze-xin |
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| Affiliation: | WANG Chong-yang1,LENG Bing1,SUN Shao-peng1,HAO Ce1,WANG Ze-xin2 |
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| Abstract: | The adsorption of N atom on W low-index surfaces was investigated with the 5-parameter Morse potential(5-MP) method.All critical characteristics of this system were obtained.The calculated results show that N atom is located first at the four-fold hollow site of W(100) surface at low coverage with the eigenfrequency of 62 meV.On W(110) surface,N atom preoccupies the three-fold hollow site and produces the vibration frequency of 43 meV.On W(111) surface,the most stable site is the quasi-three-fold. |
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| Keywords: | N-W system 5-MP Surface adsorption Low-index |
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