Monte Carlo simulations of temperature-programmed desorption spectra

A.P.J. Jansen

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We show how to obtain good quantitative data on the energetics of surface reactions by fitting results of dynamic Monte Carlo simulations to results of kinetic experiments. In particular, we can obtain numerical values for various lateral interactions by simulating temperature-programmed desorption spectra and fitting the simulated spectra to the experimental ones using evolution strategies. We illustrate the procedure by determining nearest-, next-nearest-, and next-next-nearest-neighbor interactions for CO on Rh(100). ©2004 The American Physical Society
Original languageEnglish
Article number035414
Pages (from-to)035414-1/6
Number of pages6
JournalPhysical Review B
Issue number3
Publication statusPublished - 2004

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