Charge transfer, surface charging, and overlayer-induced faceting
Charge transfer, surface charging, and overlayer-induced faceting
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DOI：
10.1103/physrevb.67.125411
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发表时间：
2003-03
影响因子：
3.7
通讯作者：
J. Che;C. T. Chan
中科院分区：
文献类型：
--
作者：
J. Che;C. T. Chan
用局域密度泛函方法分析了金属表面充电后表面能的变化。然后，我们研究了涉及覆盖层的fcc金属Mo（111）和Mo（211）的系统。实验观察到一些面心立方覆盖层可以驱动Mo（111）和W（111）面向{211}晶面取向，并且覆盖层的电负性与晶面转变有很强的相关性。只有强电负性的面心立方元素才能引起小面化，我们应用我们的分析，看看表面充电是否是主要的驱动机制，鉴于这样的经验相关性。我们的研究结果表明，表面充电是不是主导力量驱动的生长诱导刻面现象。
Local density functional calculations are used to analyze the change of surface energy of metallic surfaces upon surface charging. We then studied the systems involving overlayers of fcc metals on Mo(111) and Mo(211). It has been observed experimentally that some fcc overlayers can drive Mo(111) and W(111) surfaces to facet to the {211} orientation, and there is a strong correlation between the electronegativity of the overlayer and the faceting transformation. Only strongly electronegative fcc elements can cause the faceting, and we apply our analysis to see whether surface charging is main driving mechanism in view of such an empirical correlation. Our results show that surface charging is not the dominant force driving the growth-induced faceting phenomena.