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

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© 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.

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Journal Title

Journal ISSN

Volume Title

School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Authors

Johnston, Karen
Gulans, Andris
Verho, Tuukka
Puska, Martti J.

Date

2010

Major/Subject

Mcode

Degree programme

Language

en

Pages

235428/1-9

Series

Physical Review B, Volume 81, Issue 23

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.

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Keywords

phenol adsorption, van der Waals functional, core level binding energy shifts

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Citation

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.