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

Source: [Towards a first-principles theory of surface thermodynamics and kinetics](<https://www.sota2.com/research/paper/68fa24ca2c2a3760193a8f03>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T09:31:51.475Z

Authors: C. Stampfl, H. J. Kreuzer, S. H. Payne, H. Pfnuer, M. Scheffler

Published: 1999-08-15T09:07:11.000Z

## 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.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/9908213>)

[PDF](<https://arxiv.org/pdf/cond-mat/9908213.pdf>)