Towards a first-principles theory of surface thermodynamics and kinetics

Details Towards a first-principles theory of surface thermodynamics and kinetics Towards a first-principles theory of surface thermodynamics and kinetics

1999-08-15

arxiv.org/abs/cond-mat/9908213v1

Phys. Rev. Lett. 83, 2993-2996 (1999)

Physics

Condensed Matter

Materials Science

4 pages including 3 figures. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

Scientific paper

10.1103/PhysRevLett.83.2993

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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