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

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Adsorption structures of phenol on the Si(001)-(2×1) surface calculated using density functional theory. / Johnston, Karen; Gulans, Andris; Verho, Tuukka; Puska, Martti J.

In: Physical Review B, Vol. 81, No. 23, 235428, 21.06.2010, p. 1-9.

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@article{0467adca79a44033b1f23d035fbcda10,
title = "Adsorption structures of phenol on the Si(001)-(2×1) surface calculated using density functional theory",
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.",
keywords = "core level binding energy shifts, phenol adsorption, van der Waals functional, core level binding energy shifts, phenol adsorption, van der Waals functional, core level binding energy shifts, phenol adsorption, van der Waals functional",
author = "Karen Johnston and Andris Gulans and Tuukka Verho and Puska, {Martti J.}",
year = "2010",
month = "6",
day = "21",
doi = "10.1103/PhysRevB.81.235428",
language = "English",
volume = "81",
pages = "1--9",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "2469-9950",
publisher = "American Physical Society",
number = "23",

}

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TY - JOUR

T1 - Adsorption structures of phenol on the Si(001)-(2×1) 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)−(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.

AB - 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.

KW - core level binding energy shifts

KW - phenol adsorption

KW - van der Waals functional

KW - core level binding energy shifts

KW - phenol adsorption

KW - van der Waals functional

KW - core level binding energy shifts

KW - phenol adsorption

KW - van der Waals functional

UR - http://link.aps.org/doi/10.1103/PhysRevB.81.235428

U2 - 10.1103/PhysRevB.81.235428

DO - 10.1103/PhysRevB.81.235428

M3 - Article

VL - 81

SP - 1

EP - 9

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 2469-9950

IS - 23

M1 - 235428

ER -

ID: 704743