Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory

Karen Johnston, Rengin Pekoz, Davide Donadio

Research output: Contribution to journalArticle

  • 6 Citations

Abstract

Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and longrange states were compared.
LanguageEnglish
Pages113-121
Number of pages9
JournalSurface Science
Volume644
Early online date28 Sep 2015
DOIs
Publication statusPublished - Feb 2016

Fingerprint

Density functional theory
density functional theory
Adsorption
Molecules
Iodine
adsorption
iodine
molecules
Chemisorption
chemisorption
Molecular electronics
Atoms
molecular electronics
atoms
dissociation
Ions
rings
ions
interactions
iodobenzene

Keywords

  • aromatic molecules
  • molecular electronics
  • van der Waals

Cite this

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abstract = "Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and longrange states were compared.",
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Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory. / Johnston, Karen; Pekoz, Rengin; Donadio, Davide.

In: Surface Science, Vol. 644, 02.2016, p. 113-121.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory

AU - Johnston, Karen

AU - Pekoz, Rengin

AU - Donadio, Davide

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N2 - Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and longrange states were compared.

AB - Adsorption of aromatic molecules on surfaces is widely studied due to applications in molecular electronics. In this work, the adsorption of iodobenzene molecules on the Pt(111) surface has been studied using density functional theory. Iodobenzene molecules, with various numbers of iodine atoms, have two non-dissociative adsorption minima. One structure exhibits chemisorption between the ring and the surface (short-range) and the other structure exhibits chemisorption between the iodine ions and the surface (long-range). Both structures have a strong van der Waals interaction with the surface. In general, the adsorption energy increases as the number of iodine atoms increases. The dissociated structure of monoiodobenzene was investigated, and the dissociation barrier and the barrier between the short- and longrange states were compared.

KW - aromatic molecules

KW - molecular electronics

KW - van der Waals

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