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

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).
Authors:
 [1] ;  [1] ;  [1]
  1. Ames Laboratory
Publication Date:
OSTI Identifier:
1166738
Report Number(s):
IS-J 8461
Journal ID: ISSN 1530-6984
DOE Contract Number:
DE-AC02-07CH11358
Resource Type:
Journal Article
Resource Relation:
Journal Name: Nano Letters; Journal Volume: 14; Journal Issue: 8
Publisher:
American Chemical Society
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE