Predicted diffusion rates on fcc (001) metal surfaces for adsorbate/substrate combinations of Ni, Cu, Rh, Pd, Ag, Pt, Au
作者： David E. Sanders , Andrew E. DePristo
DOI: 10.1016/0039-6028(92)90025-2
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摘要: Abstract We investigate the diffusion of a single metal atom on surface fcc (001) metal. Two points concerning application kinetic models to were considered. First, we test assumption that occurs via sequence uncorrelated jumps. Second, when are applicable predict reasonable values rate constants. Direct molecular dynamics (MD) simulations performed for Ag Ag(001) and Rh Rh(001) systems. Diffusion was found obey an Arrhenius-type dependence temperature in both The barriers prefactors extracted from MD results agree with estimates made transition state theory (TST) experimental system. conclude surfaces. Transition then used estimate parameters all other adsorbate/ substrate combinations metals Ni, Cu, Rh, Pd, Ag, Pt, Au. These indicate characteristics primarily property adsorbate. also atoms have anomalously low barrier substrates this study. use accurate many-body density functional based MD/MC-CEM potential energy which allows us consistently treat these multi-component
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