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Towards a first-principles theory of surface thermodynamics and kinetics

C. Stampfl·H. J. Kreuzer·S. H. Payne·H. Pfnuer·M. Scheffler
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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.

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C. Stampfl, H. J. Kreuzer, S. H. Payne, H. Pfnuer, M. Scheffler. 1999-08-15. Towards a first-principles theory of surface thermodynamics and kinetics. https://doi.org/10.1103/physrevlett.83.2993

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