First-principles theory of surface thermodynamics and kinetics

被引：175

作者：

Stampfl, C

Kreuzer, HJ

Payne, SH

Pfnür, H

Scheffler, M

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Dalhousie Univ, Dept Phys, Halifax, NS B3H 3J5, Canada

[3] Univ Hannover, Inst Festkorperphys, D-30176 Hannover, Germany

来源：

PHYSICAL REVIEW LETTERS | 1999年 / 83卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.83.2993

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Understanding the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain phenomena depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenological, theories. We apply our theory to the O/Ru(0001) system and calculate thermal desorption spectra, heat of adsorption, and the surface phase diagram. The agreement with experiment provides validity for our approach which thus identifies the way for a predictive simulation of surface thermodynamics and kinetics.

引用

页码：2993 / 2996

页数：4

共 20 条

[1] Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics [J].