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

Journal Article · Wed Aug 13 00:00:00 EDT 2014 · Nano Letters

DOI:https://doi.org/10.1021/nl5017128· OSTI ID:1166738

Han, Yong ^[1]; Liu, Da-Jiang ^[1]; Evans, James W ^[1]

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1. Ames Laboratory

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).

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-07CH11358
• OSTI ID: 1166738
• Report Number(s): IS-J 8461
• Journal Information: Nano Letters, Journal Name: Nano Letters Journal Issue: 8 Vol. 14; ISSN 1530-6984
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE