Electronic Density Decay Lengths of Pb Films from First Principles Calculations
Electronic Density Decay Lengths of Pb Films from First Principles Calculations
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DOI：
10.1088/0256-307x/28/4/047302
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发表时间：
2011-04
影响因子：
3.5
通讯作者：
Meng Li;Hongyu Jin;Jinming Li;Qiang Sun;Yu Jia
中科院分区：
文献类型：
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作者：
Meng Li;Hongyu Jin;Jinming Li;Qiang Sun;Yu Jia
用第一性原理计算方法研究了独立Pb薄膜的电子密度衰减长度。结果表明，与表面能和功函数一样，电子密度衰减长度λ随薄膜厚度的变化表现出明显的振荡行为，这将对表面化学反应性产生影响。对于独立的Pb（111）薄膜，λ振荡遵循被交叉打断的双层模式，两个相邻的交叉之间的间隔为9单层。对于Si（111）衬底上的薄膜，衰减长度的振荡与独立薄膜相似，除了额外的相移。
The electronic density decay lengths of freestanding Pb films are investigated by first-principles calculations. The results show that, like surface energy and work function, the electronic density decay length λ exhibits pronounced oscillatory behavior as a function of film thickness and this is expected to have an impact on surface chemical reactivity. For freestanding Pb(111) films, λ oscillates following a bilayer pattern interrupted by crossovers, and the separation between two neighbor crossovers is 9 monolayers. For the films on Si(111) substrates, the oscillations of the decay lengths are similar to those of freestanding films except for an extra phase shift.