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

Research output: Contribution to journalArticle


Research units

  • Max Planck Institute for Polymer Research


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.


Original languageEnglish
Article number235428
Pages (from-to)1-9
Number of pages9
JournalPhysical Review B
Issue number23
Publication statusPublished - 21 Jun 2010
MoE publication typeA1 Journal article-refereed

    Research areas

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

Download statistics

No data available

ID: 704743