Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory
Johnston, Karen and Gulans, Andris and Verho, Tuukka and Puska, Martti J. (2010) Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory. Physical Review B: Condensed Matter and Materials Physics, 81 (23). 235428. ISSN 1098-0121 (https://doi.org/10.1103/PhysRevB.81.235428)
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Abstract
Several dissociated and two nondissociated adsorption structures of the phenol molecule on the Si(001)-(2X1) 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.
ORCID iDs
Johnston, Karen ORCID: https://orcid.org/0000-0002-5817-3479, Gulans, Andris, Verho, Tuukka and Puska, Martti J.;-
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Item type: Article ID code: 44555 Dates: DateEvent21 June 2010PublishedSubjects: Technology > Chemical engineering Department: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 26 Aug 2013 14:24 Last modified: 26 Oct 2024 10:25 URI: https://strathprints.strath.ac.uk/id/eprint/44555