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

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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.
Description
Keywords
phenol adsorption, van der Waals functional, core level binding energy shifts
Other note
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.