Structure determination of the p (√3 x √3)R30° Bi-Ag(111) surface alloy using LEED I-V and DFT analyses

被引：14
|
作者：
McLeod, I. M. [1 ]
Dhanak, V. R. [1 ]
Matilainen, A. [2 ]
Lahti, M. [2 ]
Pussi, K. [2 ]
Zhang, K. H. L. [3 ]
机构：
[1] Univ Liverpool, Dept Phys, Liverpool L69 3BX, Merseyside, England
[2] Lappeenranta Univ Technol, Dept Math & Phys, Lappeenranta 53851, Finland
[3] Univ Oxford, Chem Res Lab, Dept Chem, Oxford OX1 3TA, England
来源：
SURFACE SCIENCE | 2010年 / 604卷 / 17-18期
基金：
芬兰科学院;
关键词：
Bismuth; Ag(111); LEED; OFT; Surface alloy; ENERGY ION-SCATTERING; AUGMENTED-WAVE METHOD; NI(111)(ROOT-3X-ROOT-3)R30-DEGREES-PB SURFACE; ULTRASOFT PSEUDOPOTENTIALS; ELECTRON DIFFRACTION; SB ADSORPTION; NI(111) FACE; BASIS-SET; AG(111); CU(111);
D O I：
10.1016/j.susc.2010.04.027
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 deposition of 1/3 of a monolayer of Bi on Ag(111) leads to the formation of BiAg2 surface alloy with a long range ordered (root 3 x root 3)R30 degrees superstructure. A detailed analysis of this structure using LEED I-V measurements together with DFT calculations is presented. We find strong correlation between experimental and calculated LEED I-V data, with the fit between the two data sets having a Pendry's reliability factor of 0.16. The Bi atom is found to replace one top layer Ag atom in each unit cell, forming a substitutional BiAg2 surface alloy, with the Bi atoms residing approximately 0.6 angstrom above the Ag atoms due to their size difference. DFT calculations are in good agreement with the LEED results. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：1395 / 1399
页数：5
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