Open AccessResearch of dimer diffusion and dissociation on Cu surfaces
Author(s) -
Yanli Tang,
Rongwu Li
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.186802
Subject(s) - dimer , dissociation (chemistry) , chemical physics , surface diffusion , materials science , homogeneous , molecular dynamics , diffusion , molecular physics , chemistry , computational chemistry , thermodynamics , adsorption , physics , organic chemistry
In this paper, we use molecular dynamics simulation to analyze the diffusion and dissociation barriers of homogeneous (Cu2) and heterogeneous dimer (Ag2, Pd2) on the surface of Cu(100), (111) surface. We explore the diffusion and dissociation process and characteristics of those dimers on Cu surface and compare their diffusion and dissociation barriers of dimer, the binding energies of the dimer and substrate, substrate surface textures, temperatures, etc. The semiempirical EAM potential is used in the simulation.