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Ab Initio Thermodynamics and Kinetics for Coalescence of Two-Dimensional Nanoislands and Nanopits on Metal (100) Surfaces

TitleAb Initio Thermodynamics and Kinetics for Coalescence of Two-Dimensional Nanoislands and Nanopits on Metal (100) Surfaces
Publication TypeJournal Article
Year of Publication2016
AuthorsHan, Y, Stoldt, CR, Thiel, PA, Evans, JW
JournalJournal of Physical Chemistry C
Volume120
Pagination21617-21630
Date Published09
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000384626800051
Keywordschemistry, energy-electron diffraction, evolution, fcc(100) surfaces, from-equilibrium nanostructures, growth, homoepitaxial growth, interactions, island diffusion, Materials Science, nanoclusters, self-diffusion, Technology - Other Topics, thin-film, trio
Abstract

ion processes at pit comers. Our formalism applies for homoepitaxial systems, and also for several lattice-matched heteroepitaxial systems. The barriers provide input for stochastic models of nanocluster evolution, which are analyzed by kinetic Monte Carlo simulation. Such modeling with DFT-energetics from the PBEsol functional recovers extensive experimental observations of both the time scale and the island-size dependence for sintering of Ag islands on Ag(100). Description of pit sintering on Ag(100) is more delicate, being sensitive to specific unconventional trio interactions.

DOI10.1021/acs.jpcc.6b07328
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Alternate JournalJ. Phys. Chem. C