Numerical study of hetero-adsorption and diffusion on (100) and (110) surfaces of Cu, Ag and Au
作者： E. Elkoraychy , K. Sbiaai , M. Mazroui , Y. Boughaleb , R. Ferrando
DOI: 10.1016/J.SUSC.2014.12.009
关键词: Adsorption 、 Physical chemistry 、 Molecular dynamics 、 Relaxation (NMR) 、 Relaxation effect 、 Copper 、 Computational chemistry 、 Diffusion 、 Chemistry
摘要: Abstract Quenched molecular dynamics simulations and density-functional theory (DFT) calculations are used to study the adatom hetero-diffusion on (100) (110) surfaces of four systems: Au/Ag, Ag/Au, Au/Cu, Cu/Au. Atomic interactions described by embedded-atom method potentials, that validated a comparison with DFT results diffusion barriers. The local relaxation surface atoms around is analyzed, together adsorption energies hopping We find atomic qualitatively different between surfaces, exception Au/Cu case. Hopping barriers larger than surface. Many-body effects cause significant differences Ag/Au Au/Ag barriers, Cu/Au
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