Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal
Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal
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Bi在i-Ag-In-Yb准晶五重表面上的吸附结构
DOI：
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发表时间：
2017
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通讯作者：
Y. Ishii
中科院分区：
文献类型：
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作者：
K. Nozawa;Y. Ishii
利用第一性原理密度泛函计算研究了二十面体Ag - In - Yb准晶五重表面上Bi覆盖层生长的初始阶段。与先前关于Pb在同一表面吸附的研究相比，结果表明Bi在表面上的结合比Pb更强，并且在一些稳定位点的吸附能相对大小上发现了微小差异。这些可能导致初始阶段生长顺序的一些差异，结论是在Pb生长中观察到的底层和第一层在Bi的情况下也会形成。
The initial stage of the growth of a Bi overlayer on the fivefold surface of icosahedral Ag-In-Yb quasicrystal is studied using the first-principles density functional calculation. Comparing to the previous study about Pb adsorption on the same surface, it turns out that Bi is bound stronger than Pb on the surface, and small differences are found in the relative magnitude of the adsorption energy of some stable sites. Those may lead some differences in the sequence of the growth in the initial stage, it is concluded that the under- and first-layers observed in the growth of Pb are formed also in the Bi case.