Thermal Desorption of Large Molecules from Solid Surfaces

Kristen Ann Fichthorn, Radu A. Miron

Research output: Contribution to journalArticle

92 Scopus citations

Abstract

We use molecular-dynamics simulations and importance sampling to obtain transition-state-theory rate constants for thermal desorption of an [Formula presented]-alkane series from Au(111). We find that the binding of a large molecule to a solid surface involves different types of local minima. The preexponential factors increase with increasing chain length and can be substantially larger than typical estimates for small molecules. Our results match recent experimental studies and indicate that a proper treatment of conformational isomerism and entropy, heretofore not found in coarse-grained models, is essential to quantitatively describe the thermal desorption of large molecules from solid surfaces.

Original languageEnglish (US)
JournalPhysical Review Letters
Volume89
Issue number19
DOIs
StatePublished - Jan 1 2002

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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