Diffusion mechanisms of short-chain alkanes on metal substrates: Unique molecular features

Janhavi S. Raut, Kristen A. Fichthorn

Research output: Contribution to journalArticlepeer-review

40 Scopus citations


We have used transition-state theory to study the diffusion of short n-alkanes (n-butane-n-decane) on a model Pt(111) surface. We have determined diffusion energy barriers, preexponential factors, and characteristic mechanisms by which these molecules diffuse. Our studies reveal novel features associated with molecular mobility, including: Non-nearest-neighbor hops, local minima, conformational correlations, and directional anisotropy induced by molecular orientation. We examine factors that contribute to the relationship between molecular size and mobility. Tracer-diffusion coefficients for these molecules are best described by a heterogeneous lattice model. Diffusion coefficients calculated using this model agree well with those from experimental studies.

Original languageEnglish (US)
Pages (from-to)1626-1635
Number of pages10
JournalJournal of Chemical Physics
Issue number4
StatePublished - Jan 22 1998

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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