Disagreement between experimental and theoretical metal surface relaxations

被引：45

作者：

Feibelman, PJ

机构：

[1] Sandia National Laboratories, Albuquerque

来源：

SURFACE SCIENCE | 1996年 / 360卷 / 1-3期

关键词：

density functional calculations; low energy electron diffraction; low index single crystal surfaces; surface relaxation and reconstruction;

D O I：

10.1016/0039-6028(96)00599-7

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：

A cornerstone of our understanding of surface structure is that outer-layer separations of dose-packed metal surfaces are within a percent or two of corresponding bulk interlayer spacings. Largely based on low energy electron diffraction (LEED) analyses, this conventional wisdom co-exists in the literature with numerous first-principles calculations that predict considerably larger surface contractions for reactive metals. Achieving a realistic, comprehensive understanding of bonding at surfaces requires that we uncover the source of the discrepancies.

引用

页码：297 / 301

页数：5