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Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations

TitleThickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations
Publication TypeJournal Article
Year of Publication2017
AuthorsLi, W, Huang, L, Pala, RGS, Lu, GH, Liu, F, Evans, JW, Han, Y
JournalPhysical Review B
Volume96
Pagination205409
Date Published11
Type of ArticleArticle
ISBN Number2469-9950
Accession NumberWOS:000414398200006
Keywordsaugmented-wave method, elastic band method, growth, islands, metal-films, minimum energy paths, physics, pseudopotentials, saddle-points, self-diffusion, thin, work function
Abstract

For Pb(111) and Pb(100) nanofilms, diffusion barriers obtained for both adatom hopping and exchange mechanism differ significantly from previous DFT results. Hopping is favored over exchange for Pb(111), and the opposite applies for Pb(100). For Pb(110) nanofilms, Pb adatom hopping over an in-channel bridge is most facile, then in-channel exchange, then cross-channel exchange, with cross-channel hopping least favorable. We also assess lateral Pb adatom interactions, and characterize island nucleation during deposition on Pb(111).

DOI10.1103/PhysRevB.96.205409
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