THEORETICAL INVESTIGATIONS OF 3D-METAL ADSORPTION ON THE α-AL2O3 (0001) SURFACE

被引：5
|
作者：
Melnikov, V. V. [1 ]
Yeremeev, S. V. [1 ]
Kulkova, S. E. [1 ]
机构：
[1] Russian Acad Sci, Inst Strength Phys & Mat Sci, Siberian Branch, Tomsk, Russia
来源：
RUSSIAN PHYSICS JOURNAL | 2011年 / 54卷 / 06期
基金：
俄罗斯基础研究基金会;
关键词：
surface; aluminum oxide; adsorption; adsorption energy; adatom; SUPPORTED METAL-CLUSTERS; AB-INITIO; ALPHA-AL2O3(0001) SURFACE; ENERGY; INTERFACE; ADHESION; ATOMS; APPROXIMATION; CATALYSIS; EXCHANGE;
D O I：
10.1007/s11182-011-9673-5
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Theoretical investigations of adsorption of 3d-metals from Ti to Cu on the alpha-Al2O3 (0001) surface are presented. The influence of adsorbates on the atomic and electronic structure of the aluminum oxide surface is considered. Values of the adsorption energy are calculated, and the equilibrium adatom positions on the surface are determined. A comparative analysis of the properties and mechanisms of 3d-metal interaction with atoms of the substrate is performed.
引用
收藏
页码：704 / 712
页数：9
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