Towards a first-principles theory of surface thermodynamics and kinetics
Materials Science
2009-10-31 v1
Abstract
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes 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.
Keywords
Cite
@article{arxiv.cond-mat/9908213,
title = {Towards a first-principles theory of surface thermodynamics and kinetics},
author = {C. Stampfl and H. J. Kreuzer and S. H. Payne and H. Pfnuer and M. Scheffler},
journal= {arXiv preprint arXiv:cond-mat/9908213},
year = {2009}
}
Comments
4 pages including 3 figures. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html