Theoretical study of n-alkane adsorption on metal surfaces

Yoshitada Morikawa, Hisao Ishii, Kazuhiko Seki

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Abstract

The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume69
Issue number4
Pages (from-to)041403
ISSN0163-1829
DOIs
Publication statusPublished - 2004

Bibliographical note

Copyright (2004) American Physical Society.

Keywords

  • SPECTROSCOPY
  • PHOTOELECTRON
  • HEXATRIACONTANE
  • MOLECULES
  • CRYSTAL STRUCTURE
  • CU(100)
  • N-C44H90
  • HYDROCARBONS
  • C-H
  • PSEUDOPOTENTIALS

Cite this

Morikawa, Yoshitada ; Ishii, Hisao ; Seki, Kazuhiko. / Theoretical study of n-alkane adsorption on metal surfaces. In: Physical Review B Condensed Matter. 2004 ; Vol. 69, No. 4. pp. 041403.
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Theoretical study of n-alkane adsorption on metal surfaces. / Morikawa, Yoshitada; Ishii, Hisao; Seki, Kazuhiko.

In: Physical Review B Condensed Matter, Vol. 69, No. 4, 2004, p. 041403.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Theoretical study of n-alkane adsorption on metal surfaces

AU - Morikawa, Yoshitada

AU - Ishii, Hisao

AU - Seki, Kazuhiko

N1 - Copyright (2004) American Physical Society.

PY - 2004

Y1 - 2004

N2 - The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.

AB - The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the distance between the molecule and the substrate.

KW - SPECTROSCOPY

KW - PHOTOELECTRON

KW - HEXATRIACONTANE

KW - MOLECULES

KW - CRYSTAL STRUCTURE

KW - CU(100)

KW - N-C44H90

KW - HYDROCARBONS

KW - C-H

KW - PSEUDOPOTENTIALS

U2 - 10.1103/PhysRevB.69.041403

DO - 10.1103/PhysRevB.69.041403

M3 - Journal article

VL - 69

SP - 041403

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

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

SN - 1098-0121

IS - 4

ER -