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• W2026110768 abstract "The formation and diffusion of a vacancy in a silver nanocluster are studied via a combination of first-principles and statistical mechanics simulations. A 38-atom truncated-octahedral (TO) arrangement and its homologue with 37 Ag atoms and one vacancy are considered, and density-functional calculations are performed to derive the energies of the local minima and the energy barriers connecting them. These data are then used as an input for a study of the system dynamics via a kinetic Monte Carlo algorithm, evaluating site occupancies, diffusion coefficient and equilibration time. It is found that vacancy formation and diffusion represents a viable path for atom–atom exchange in these conditions." @default.
• W2026110768 created "2016-06-24" @default.
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• W2026110768 date "2010-10-01" @default.
• W2026110768 modified "2023-09-24" @default.
• W2026110768 title "Simulation of vacancy diffusion in a silver nanocluster" @default.
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• W2026110768 doi "https://doi.org/10.1016/j.cplett.2010.08.076" @default.
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