Variations in the nature of metal adsorption on ultrathin Al2O3 films
Variations in the nature of metal adsorption on ultrathin Al2O3 films
复制标题
DOI：
10.1103/physrevlett.82.4050
复制
发表时间：
1999-05-17
影响因子：
8.6
通讯作者：
Jennison, DR
中科院分区：
文献类型：
--
作者：
Bogicevic, A;Jennison, DR
第一性原理密度泛函计算用于研究金属吸附（Li， K， Y, Nb, Ru, Pd, Pt, Cu, Ag， Au和Al在1/3-4单层覆盖）在5埃Al2O3薄膜上的Al（111）。在低覆盖率下，氧化物-金属键是离子型的，但是，除了有趣的例外，它是由高覆盖率下的极化引起的，而上覆层是金属的。用简单的概念来解释绑定趋势。增加上覆层厚度会导致吸附-氧化物界面结构发生变化，虽然有些金属会变湿，但大多数金属不会。
First-principles density-functional calculations are used to study metal adsorption (Li, K, Y, Nb, Ru, Pd, Pt, Cu, Ag, Au, and Al at 1/3-4 monolayer coverages) atop 5 Angstrom Al2O3 films on Al(111). The oxide-metal bond is ionic at low coverages but, with interesting exceptions, caused by polarization at high coverages where the overlayer is metallic. Binding trends are explained in terms of simple concepts. increasing overlayer thickness can cause the adsorbate-oxide interface structure to change, and while some metals wet, most do not.