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Article: The effect of Cu on O adsorption on a ZnO(0001) surface: A first-principles study

TitleThe effect of Cu on O adsorption on a ZnO(0001) surface: A first-principles study
Authors
Issue Date2008
PublisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm
Citation
Journal Of Physics Condensed Matter, 2008, v. 20 n. 9 How to Cite?
AbstractDensity functional theory and a pseudopotential plane-wave approach are employed to study the effect of Cu on the adsorption of O on a ZnO(0001) surface. The results show that the Cu adlayer enhances the adsorption of O on ZnO(0001). The energetically favored configuration for Cu and O co-adsorption on ZnO(0001) is that the Cu adatoms are located at the face-centered cubic (fcc) hollow sites, while O adatoms are at the top site of the Zn-terminated ZnO(0001) surface. The possible interchange between Cu adatoms and substrate Zn atoms in the ZnO(0001)-(2 × 2) ideal surface is also examined. The result suggests that the diffusion of Cu into the ZnO substrate is not favorable under equilibrium conditions. © IOP Publishing Ltd.
Persistent Identifierhttp://hdl.handle.net/10722/80970
ISSN
2015 Impact Factor: 2.209
2015 SCImago Journal Rankings: 0.812
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorDai, XQen_HK
dc.contributor.authorYan, HJen_HK
dc.contributor.authorWang, JLen_HK
dc.contributor.authorLiu, YMen_HK
dc.contributor.authorYang, Zen_HK
dc.contributor.authorXie, MHen_HK
dc.date.accessioned2010-09-06T08:12:18Z-
dc.date.available2010-09-06T08:12:18Z-
dc.date.issued2008en_HK
dc.identifier.citationJournal Of Physics Condensed Matter, 2008, v. 20 n. 9en_HK
dc.identifier.issn0953-8984en_HK
dc.identifier.urihttp://hdl.handle.net/10722/80970-
dc.description.abstractDensity functional theory and a pseudopotential plane-wave approach are employed to study the effect of Cu on the adsorption of O on a ZnO(0001) surface. The results show that the Cu adlayer enhances the adsorption of O on ZnO(0001). The energetically favored configuration for Cu and O co-adsorption on ZnO(0001) is that the Cu adatoms are located at the face-centered cubic (fcc) hollow sites, while O adatoms are at the top site of the Zn-terminated ZnO(0001) surface. The possible interchange between Cu adatoms and substrate Zn atoms in the ZnO(0001)-(2 × 2) ideal surface is also examined. The result suggests that the diffusion of Cu into the ZnO substrate is not favorable under equilibrium conditions. © IOP Publishing Ltd.en_HK
dc.languageengen_HK
dc.publisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcmen_HK
dc.relation.ispartofJournal of Physics Condensed Matteren_HK
dc.titleThe effect of Cu on O adsorption on a ZnO(0001) surface: A first-principles studyen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0953-8984&volume=20&spage=095002: 1&epage=4&date=2008&atitle=The+effect+of+Cu+on+O+adsorption+on+a+ZnO(0001)+surface:+A+first-principles+studyen_HK
dc.identifier.emailXie, MH: mhxie@hku.hken_HK
dc.identifier.authorityXie, MH=rp00818en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1088/0953-8984/20/9/095002en_HK
dc.identifier.scopuseid_2-s2.0-41849146080en_HK
dc.identifier.hkuros140741en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-41849146080&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume20en_HK
dc.identifier.issue9en_HK
dc.identifier.isiWOS:000254100900004-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridDai, XQ=7201696526en_HK
dc.identifier.scopusauthoridYan, HJ=35748267200en_HK
dc.identifier.scopusauthoridWang, JL=24169715600en_HK
dc.identifier.scopusauthoridLiu, YM=7410217946en_HK
dc.identifier.scopusauthoridYang, Z=7405430137en_HK
dc.identifier.scopusauthoridXie, MH=7202255416en_HK

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