Kazan Federal University Digital Repository

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

Show simple item record

dc.contributor.author Fazleev N.
dc.contributor.author Weiss A.
dc.date.accessioned 2018-09-18T20:28:10Z
dc.date.available 2018-09-18T20:28:10Z
dc.date.issued 2013
dc.identifier.issn 0094-243X
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/140213
dc.description.abstract In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface. © 2013 AIP Publishing LLC.
dc.relation.ispartofseries AIP Conference Proceedings
dc.subject Adsorption
dc.subject Annihilation
dc.subject Copper
dc.subject Oxidation
dc.subject Oxygen
dc.subject Positron
dc.subject Reconstruction
dc.subject Surface
dc.title Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface
dc.type Conference Paper
dc.relation.ispartofseries-volume 1525
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 465
dc.source.id SCOPUS0094243X-2013-1525-SID84877767550


Files in this item

This item appears in the following Collection(s)

  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

Show simple item record

Search DSpace


Advanced Search

Browse

My Account

Statistics