Campus Units
Physics and Astronomy, Ames Laboratory
Document Type
Article
Publication Version
Published Version
Publication Date
6-24-2014
Journal or Book Title
Nano Letters
Volume
14
Issue
8
First Page
4646
Last Page
4652
DOI
10.1021/nl5017128
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).
Copyright Owner
American Chemical Society
Copyright Date
2014
Language
en
File Format
application/pdf
Recommended Citation
Han, Yong; Liu, Da-Jiang; and Evans, James W., "Real-Time Ab Initio KMC Simulation of the Self-Assembly and Sintering of Bimetallic Epitaxial Nanoclusters: Au + Ag on Ag(100)" (2014). Physics and Astronomy Publications. 175.
https://lib.dr.iastate.edu/physastro_pubs/175
Comments
Reprinted (adapted) with permission from Nano Letters 14 (2014): 4646, doi:10.1021/nl5017128. Copyright 2014 American Chemical Society.