Adsorption structures of phenol on the Si (001)-(2 × 1) surface calculated using density functional theory

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorJohnston, Karen
dc.contributor.authorGulans, Andris
dc.contributor.authorVerho, Tuukka
dc.contributor.authorPuska, Martti J.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-09-16T09:01:39Z
dc.date.available2015-09-16T09:01:39Z
dc.date.issued2010
dc.description.abstractSeveral dissociated and two nondissociated adsorption structures of the phenol molecule on the Si(001)-(2×1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed structures and adsorption energies are obtained and it is found that the dissociated structures are energetically more favorable than the nondissociated structures. However, the ground state energies alone do not determine which structure is obtained experimentally. To elucidate the situation core level shift spectra for Si 2p and C 1s states are simulated and compared with experimentally measured spectra. Several transition barriers were calculated in order to determine, which adsorption structures are kinetically accessible. Based on these results we conclude that the molecule undergoes the dissociation of two hydrogen atoms on adsorption.en
dc.description.versionPeer revieweden
dc.format.extent235428/1-9
dc.format.mimetypeapplication/pdfen
dc.identifier.citationJohnston, Karen & Gulans, Andris & Verho, Tuukka & Puska, Martti J. 2010. Adsorption structures of phenol on the Si (001)-(2 × 1) surface calculated using density functional theory. Physical Review B. Volume 81, Issue 23. 235428/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.81.235428.en
dc.identifier.doi10.1103/physrevb.81.235428
dc.identifier.issn1550-235X (electronic)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17674
dc.identifier.urnURN:NBN:fi:aalto-201509164278
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 81, Issue 23
dc.rights© 2010 American Physical Society (APS). This is the accepted version of the following article: Johnston, Karen & Gulans, Andris & Verho, Tuukka & Puska, Martti J. 2010. Adsorption structures of phenol on the Si (001)-(2 × 1) surface calculated using density functional theory. Physical Review B. Volume 81, Issue 23. 235428/1-9. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.81.235428, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.235428.en
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordphenol adsorptionen
dc.subject.keywordvan der Waals functionalen
dc.subject.keywordcore level binding energy shiftsen
dc.subject.otherPhysicsen
dc.titleAdsorption structures of phenol on the Si (001)-(2 × 1) surface calculated using density functional theoryen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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