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Title: Simulations of zns deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure
Authors: Balyakin, I. A.
Sadovnikov, S. I.
Issue Date: 2020
Publisher: IOP Publishing Ltd
Citation: Balyakin I. A. Simulations of zns deposition on Ag2S surface and formation of Ag2S/ZnS heteronanostructure / I. A. Balyakin, S. I. Sadovnikov. — DOI 10.1088/1757-899X/1008/1/012020 // IOP Conference Series: Materials Science and Engineering. — 2020. — Vol. 1008. — Iss. 1. — 012020.
Abstract: Simulation of ZnS deposition from aqueous solution on a surface of crystalline Ag2S has been performed to determine the features of formation of Ag2S/ZnS heteronanostructures. The classical molecular dynamics and density functional theory have been used to study the features of the initial stages of ZnS growth on Ag2S [001] surface. By classical molecular dynamics it was established that sulfur atoms initially are adsorbed on the Ag2S. Zinc atoms were shown to be adsorbed after sulfur atoms. However, the final location of the first adsorbed Zn layer was closer to the Ag2S surface than location of the first adsorbed S layer. Density functional theory calculation showed that Zn atoms were indeed closer to Ag2S surface and confirmed classical molecular dynamics results. However, density functional theory results are more precise since they made possible to account for Ag2S surface reconstruction. © 2020 Institute of Physics Publishing. All rights reserved.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85099994610
PURE ID: 20895485
ISSN: 17578981
DOI: 10.1088/1757-899X/1008/1/012020
metadata.dc.description.sponsorship: This study was supported by the Russian Science Foundation (grant no. 19-79-10101) through the Institute of Solid State Chemistry of the Ural Branch of the RAS.
RSCF project card: 19-79-10101
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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