THE SURFACE ELECTRONIC-STRUCTURE OF OXYGEN ON PT(001)(1X1)

被引：12

作者：

BENESH, GA

LIYANAGE, LSG

机构：

[1] Department of Physics, Baylor University, Waco

来源：

SURFACE SCIENCE | 1992年 / 261卷 / 1-3期

关键词：

D O I：

10.1016/0039-6028(92)90232-U

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 surface embedded Green function (SEGF) method has been used to perform self-consistent calculations of the surface electronic structure of p(1 x 1) oxygen on Pt(001). The calculated O/Pt(001) work function is increased by 1.19 eV over the 5.92 eV previously obtained for clean Pt(001)(1 x 1). Both are in very good agreement with the experimental values of 1.0-0.1 and 5.9 + 0.1 eV, respectively. Our calculated difference-DOS curve is in good agreement with UPS difference spectra. Calculated surface state/surface resonance bands are compared with those obtained for Pt(001)(1 x 1) and for an isolated oxygen monolayer. Total and difference charge density plots are used to illustrate details of O-Pt bonding. Analysis of the surface charge density shows a reduction of surface stress upon oxygen chemisorption, indicating oxygen stabilization of the (1 x 1) phase.

引用

页码：207 / 216

页数：10

共 27 条

[1] SURFACE BOND ENHANCEMENT, STRESS AND RECONSTRUCTION ON AU(100) [J].