Phys. Rev. Lett. 83, 2993–2996 (1999)First-Principles Theory of Surface Thermodynamics and KineticsReceived 3 May 1999; published in the issue dated 11 October 1999 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. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.83.2993
DOI:
10.1103/PhysRevLett.83.2993
PACS:
68.45.Da, 82.65.Dp, 82.65.My
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