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DFT study on surface properties and dissolution trends of Al (100) surfaces doped with Zn, Ga, In, Sn and Pb

机译:DFT研究掺杂了Zn,Ga,In,Sn和Pb的Al(100)表面的表面性质和溶解趋势

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摘要

In this paper, the properties and dissolution trends of the surfaces doped with different metal atoms on the Al(l 00) 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( 100) 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( 100) 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( 100) surfaces with respect to the clean pure Al( 100) surface.
机译:本文通过密度泛函理论计算研究了Al(l 00)表面掺杂了不同金属原子的表面的性质和溶解趋势。通过用覆盖率分别为1 / 9、1 / 4、1 / 2和3/4的Me(Me = Zn,Ga,In,Sn和Pb)原子替换最表面的Al原子,提出了表面杂质模型单层。结果表明,Me-Al(100)表面的表面能主要取决于杂质原子种类的性质和单层覆盖率。 Me-Al表面的功函数小于纯Al(100)表面的功函数,并且几乎随Me量线性减小。已发现,由于相对于纯净纯Al(100)表面,所有Me-Al(100)表面的电化学溶解势移均为负值,因此Me-Al合金比纯Al更易于溶解。

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  • 来源
    《Applied Surface Science》 |2011年第9期|p.4004-4009|共6页
  • 作者单位

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China Mechanical Engineering Department, Hunan Institute of Technology, Hengyang 42I002, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

    School of Materials Science and Engineering, Central South University. Changsha 410083, PR China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Density functional theory; Electrochemical dissolution potentials; Surface energy; Work function; Miilliken charge population;

    机译:密度泛函理论;电化学溶解势;表面能;功函数;Miilliken电荷种群;

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