Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations Li, Wei Huang, Li Pala, Raj Ganesh Lu, Guang-Hong Evans, James Liu, Feng Evans, James Han, Yong
dc.contributor.department Ames Laboratory
dc.contributor.department Physics and Astronomy
dc.contributor.department Mathematics 2018-04-19T03:37:03.000 2020-06-30T06:19:50Z 2020-06-30T06:19:50Z Sun Jan 01 00:00:00 UTC 2017 2017-11-15
dc.description.abstract <p>Adsorption, interaction, and diffusion of adatoms on surfaces control growth and relaxation of epitaxial nanostructures and nanofilms. Previous reports of key diffusion barriers for Pb diffusion on low-index Pb surfaces are limited in scope and accuracy. Thus, we apply density functional theory (DFT) to calculate the adsorption and diffusion energetics for a Pb adatom on Pb(111), Pb(100), and Pb(110) nanofilms with different thicknesses. We find that these quantities exhibit damped oscillatory variation with increasing film thickness. For Pb(111) films, energetics along the minimum energy path for Pb adatom diffusion between adjacent fcc and hcp sites varies significantly with film thickness, its form differing from other metal-on-metal(111) systems. 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).</p>
dc.description.comments <p>This article is published as Li, Wei, Li Huang, Raj Ganesh S. Pala, Guang-Hong Lu, Feng Liu, James W. Evans, and Yong Han. "Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations." <em>Physical Review B</em> 96, no. 20 (2017): 205409. DOI: <a href="" target="_blank">10.1103/PhysRevB.96.205409</a>. Posted with permission.</p>
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dc.identifier archive/
dc.identifier.articleid 1465
dc.identifier.contextkey 11985062
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath physastro_pubs/459
dc.language.iso en
dc.source.bitstream archive/|||Sat Jan 15 00:21:46 UTC 2022
dc.source.uri 10.1103/PhysRevB.96.205409
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Materials Science and Engineering
dc.subject.disciplines Physics
dc.title Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations
dc.type article
dc.type.genre article
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