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

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Johnston, Karen
dc.contributor.author Gulans, Andris
dc.contributor.author Verho, Tuukka
dc.contributor.author Puska, Martti J.
dc.date.accessioned 2018-05-22T14:28:15Z
dc.date.available 2018-05-22T14:28:15Z
dc.date.issued 2010-06-21
dc.identifier.citation Johnston , K , Gulans , A , Verho , T & Puska , M J 2010 , ' Adsorption structures of phenol on the Si(001)-(2×1) surface calculated using density functional theory ' PHYSICAL REVIEW B , vol 81 , no. 23 , 235428 , pp. 1-9 . DOI: 10.1103/PhysRevB.81.235428 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 0467adca-79a4-4033-b1f2-3d035fbcda10
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/adsorption-structures-of-phenol-on-the-si00121-surface-calculated-using-density-functional-theory(0467adca-79a4-4033-b1f2-3d035fbcda10).html
dc.identifier.other PURE LINK: http://link.aps.org/doi/10.1103/PhysRevB.81.235428
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14725231/PhysRevB.81.235428.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/30743
dc.description.abstract Several 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.format.extent 9
dc.format.extent 1-9
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 81, issue 23 en
dc.rights openAccess en
dc.subject.other 114 Physical sciences en
dc.subject.other 221 Nanotechnology en
dc.subject.other 214 Mechanical engineering en
dc.subject.other 218 Environmental engineering en
dc.title Adsorption structures of phenol on the Si(001)-(2×1) surface calculated using density functional theory en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword core level binding energy shifts
dc.subject.keyword phenol adsorption
dc.subject.keyword van der Waals functional
dc.subject.keyword 114 Physical sciences
dc.subject.keyword 221 Nanotechnology
dc.subject.keyword 214 Mechanical engineering
dc.subject.keyword 218 Environmental engineering
dc.identifier.urn URN:NBN:fi:aalto-201805222183
dc.identifier.doi 10.1103/PhysRevB.81.235428
dc.type.version publishedVersion


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