Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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.

LanguageEnglish
Article number235428
Number of pages9
JournalPhysical Review B: Condensed Matter and Materials Physics
Volume81
Issue number23
DOIs
Publication statusPublished - 21 Jun 2010

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Phenol
phenols
Phenols
Density functional theory
density functional theory
Adsorption
adsorption
Molecules
Core levels
functionals
Ground state
molecules
Hydrogen
hydrogen atoms
dissociation
Atoms
ground state
energy
shift

Keywords

  • exchange
  • state
  • dissociative behaviour
  • augmented-wave method
  • generalized gradient approximation
  • behavior
  • hydrogen
  • benzenes
  • SI(100) surface
  • correlation-energy

Cite this

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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.",
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Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory. / Johnston, Karen; Gulans, Andris; Verho, Tuukka; Puska, Martti J.

In: Physical Review B: Condensed Matter and Materials Physics, Vol. 81, No. 23, 235428, 21.06.2010.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Adsorption structures of phenol on the Si(001)-(2X1) surface calculated using density functional theory

AU - Johnston, Karen

AU - Gulans, Andris

AU - Verho, Tuukka

AU - Puska, Martti J.

PY - 2010/6/21

Y1 - 2010/6/21

N2 - 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.

AB - 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.

KW - exchange

KW - state

KW - dissociative behaviour

KW - augmented-wave method

KW - generalized gradient approximation

KW - behavior

KW - hydrogen

KW - benzenes

KW - SI(100) surface

KW - correlation-energy

U2 - 10.1103/PhysRevB.81.235428

DO - 10.1103/PhysRevB.81.235428

M3 - Article

VL - 81

JO - Physical Review B: Condensed Matter and Materials Physics

T2 - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

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