DFT study on surface properties and dissolution trends of Al(1 0 0) surfaces doped with Zn, Ga, In, Sn and Pb

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• 作者：Jiancai Liu^a ; ^{jcliu1568@yahoo.com.cn} ; Xinming Zhang^a ; ^{xmzhang_cn@yahoo.cn} ; Mingan Chen^a ; Li Li^a ; ^b ; Bing Zhu^a ; Jianguo Tang^a ; Shengdan Liu^a
• 关键词：Density functional theory ; Electrochemical dissolution potentials ; Surface energy ; Work function ; Mü ; lliken charge population
• 刊名：Applied Surface Science
• 出版年：2011
• 出版时间：15 February 2011
• 年：2011
• 卷：257
• 期：9
• 页码：4004-4009
• 全文大小：438 K

文摘

In this paper, the properties and dissolution trends of the surfaces doped with different metal atoms on the Al(1 0 0) surface were investigated by the density functional theory calculations. A surface impurity model was proposed by replacing the topmost surface layer Al atoms by Me (Me = Zn, Ga, In, Sn and Pb) atoms with the coverage of 1/9, 1/4, 1/2, and 3/4 monolayer, respectively. Results show that the surface energy of Me–Al(1 0 0) surfaces depends primarily on the nature of the impurity atom species and the monolayer coverage. The work function of Me–Al surfaces is smaller than that of pure Al(1 0 0) surface, and decreases almost linearly with the amount of Me. It is found that the Me–Al alloys are more easily dissolvable than the pure Al, due to the fact that the electrochemical dissolution potential shifts were negative for all Me–Al(1 0 0) surfaces with respect to the clean pure Al(1 0 0) surface.