| 锂原子在Li(100)平坦表面和台阶面吸附扩散的行为 |
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| 引用本文： | 王泽新,王建新,夏少武. 锂原子在Li(100)平坦表面和台阶面吸附扩散的行为[J]. 青岛科技大学学报(自然科学版), 1991, 0(3) |
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| 作者姓名： | 王泽新 王建新 夏少武 |
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| 作者单位： | 青岛化工学院应化系，青岛化工学院应化系，青岛化工学院应化系 |
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| 摘 要： | 采用足够大的Cluster模拟了理想的Li(100)平坦表面和台阶面。用对势方法计算出了Cluster和Li原子的相互作用势,得到了吸附扩散势能面。给出了最佳吸附位在洞位;最低能量扩散通道为洞位→桥位→洞位。Li原子在台阶面的吸附扩散势表明,下台面形成捕获势、上台面形成反射势。
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| 关 键 词： | 对势和方法 吸附和表面扩散 Li/Li(100)体系 |
Theoretical Study on Adsorption and Diffusion Behavior of Lithium Atom on Li(100) Smooth Surface and Step Surface |
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| Wang Zexin Wang Jingxin Xia Shaowu. Theoretical Study on Adsorption and Diffusion Behavior of Lithium Atom on Li(100) Smooth Surface and Step Surface[J]. Journal of Qingdao University of Science and Technology:Natutral Science Edition, 1991, 0(3) |
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| Authors: | Wang Zexin Wang Jingxin Xia Shaowu |
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| Affiliation: | Department of Applied Chemistry |
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| Abstract: | The perfect Li (100) smooth surface and step surface were simulated by the sufficiently large cluster. And the interacting potential potertial between the cluster and Li atom and the adsorption-diffusion isopote-ntialwere calculated by pair-potential. The result revealed that the hole site was the most stable adsorption site and that the least energy consuming channel was hole site→bridge site→hole site. The adsorption-diffusion potential of Li atom on the step surface indicated that the down terrace was capture potential and that the upper terrace was reflection potential. |
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| Keywords: | pair- potential adsorption-surface diffusion |
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