Ab initio modeling of metal adhesion on oxide surfaces with defects

被引：81

作者：

Zhukovskii, YF

Kotomin, EA

Jacobs, PWM ^{[1
]}

Stoneham, AM

机构：

[1] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada

[2] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany

[4] UCL, Dept Phys & Astron, Mat Res Ctr, London WC1E 6BT, England

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.84.1256

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Our nb initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of metal atoms to oxide surfaces. The results for electron (F-s(0)) and hole (V-s(0)) centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a MgO(100) surface, combined with previous studies for charged defects, support earlier ideas of the mechanism of radiation-enhanced adhesion of nonreactive metals on oxide substrates. The results suggest that some optical control of adhesion energies is possible through charge transfer.

引用

页码：1256 / 1259

页数：4

共 21 条

[1]

ASTRUP I, 1988, APPL SURF SCI, V33, P143

[2] ABINITIO CALCULATIONS OF SELECTED IONIZATION STATES OF CU ON MGO(001) [J].