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Real-Time Ab Initio KMC Simulation of the Self-Assembly and Sintering of Bimetallic Epitaxial Nanoclusters: Au + Ag on Ag(100)

TitleReal-Time Ab Initio KMC Simulation of the Self-Assembly and Sintering of Bimetallic Epitaxial Nanoclusters: Au + Ag on Ag(100)
Publication TypeJournal Article
Year of Publication2014
AuthorsHan, Y, Liu, DJ, Evans, JW
JournalNano Letters
Volume14
Pagination4646-4652
Date Published08
Type of ArticleArticle
ISBN Number1530-6984
Accession NumberWOS:000340446200069
Keywords100 surfaces, Bimetallic nanoclusters, DFT energetics, diffusion, evolution, exchange, growth, intermixing, islands, KMC simulation, metal nanocrystals, nanoparticles, nanostructures, self-assembly, shape, sintering, stochastic modeling
Abstract

Far-from-equilibrium shape and structure evolution during formation and post-assembly sintering of bimetallic nanoclusters is extremely sensitive to the periphery diffusion and intermixing kinetics. Precise characterization of the many distinct local-environment-dependent diffusion barriers is achieved for epitaxial nanoclusters using density functional theory to assess interaction energies both with atoms at adsorption sites and at transition states. Kinetic Monte Carlo simulation incorporating these barriers then captures structure evolution on the appropriate time scale for two-dimensional core-ring and intermixed Au-Ag nanoclusters on Ag(100).

DOI10.1021/nl5017128
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Chemical Physics

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NSF