The geometric and electronic structure of Xe-adsorbed Fe(001) surface by first-principles calculations

被引：1
作者：
Sun, X. [1 ,2 ,3 ]
Yamauchi, Y. [3 ]
机构：
[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
[2] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China
[3] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
TOTAL-ENERGY CALCULATIONS; PHYSISORBED XENON; PHOTOEMISSION; ADSORPTION;
D O I：
10.1016/j.cplett.2011.07.026
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of Xe adatoms on the Fe(0 0 1) surface is investigated by first-principles calculations. The van der Waals interactions are considered in the optimization of the geometric structure. An equilibrium distance of 3.345 angstrom between Xe and the substrate is obtained for the on-top site adsorption. The induced states are predicted by the local density of states. The electron redistribution and donation at the 5p states are revealed by the differential electron densities. The sublevel splitting of the 5p(3/2) states is observed at very low coverage. Negative/positive spin polarization of the 5p(3/2)/induced states is well described by the calculated spin density. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码：99 / 103
页数：5
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