Study of the origin of superstructure patterns in the scanning tunneling images of perylene-3,4,9,10-tetracarboxylic-dianhydride on graphite by electronic structure calculations

Dong Kyun Seo, J. Ren, M. H. Whangbo

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Partial electron density plots were calculated for various arrangements of perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) molecules on graphite to understand why scanning tunneling microscopy (STM) images of PTCDA on graphite exhibit superstructure contrast variations. In agreement with experiment, the contrast of the partial electron density plot depends strongly on the orientation and position of PTCDA on graphite. This observation originates from the fact that the overlap between the orbitals of the adsorbate and substrate is strongly affected by their relative arrangement. The HOMO or LUMO density of an adsorbate molecule can be inadequate in interpreting STM images of adsorbate molecules.

Original languageEnglish
Pages (from-to)252-258
Number of pages7
JournalSurface Science
Volume370
Issue number2-3
Publication statusPublished - Jan 10 1997

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Perylene
Graphite
Adsorbates
Electronic structure
graphite
Scanning tunneling microscopy
electronic structure
Scanning
Molecules
scanning
Carrier concentration
scanning tunneling microscopy
plots
molecules
orbitals
Substrates
Experiments

Keywords

  • Aromatics
  • Graphite
  • Scanning tunneling microscopy
  • Self-assembly
  • Semi-empirical models and model calculations
  • Surface electronic phenomena
  • Thin film structures

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Cite this

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abstract = "Partial electron density plots were calculated for various arrangements of perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) molecules on graphite to understand why scanning tunneling microscopy (STM) images of PTCDA on graphite exhibit superstructure contrast variations. In agreement with experiment, the contrast of the partial electron density plot depends strongly on the orientation and position of PTCDA on graphite. This observation originates from the fact that the overlap between the orbitals of the adsorbate and substrate is strongly affected by their relative arrangement. The HOMO or LUMO density of an adsorbate molecule can be inadequate in interpreting STM images of adsorbate molecules.",
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T1 - Study of the origin of superstructure patterns in the scanning tunneling images of perylene-3,4,9,10-tetracarboxylic-dianhydride on graphite by electronic structure calculations

AU - Seo, Dong Kyun

AU - Ren, J.

AU - Whangbo, M. H.

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N2 - Partial electron density plots were calculated for various arrangements of perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) molecules on graphite to understand why scanning tunneling microscopy (STM) images of PTCDA on graphite exhibit superstructure contrast variations. In agreement with experiment, the contrast of the partial electron density plot depends strongly on the orientation and position of PTCDA on graphite. This observation originates from the fact that the overlap between the orbitals of the adsorbate and substrate is strongly affected by their relative arrangement. The HOMO or LUMO density of an adsorbate molecule can be inadequate in interpreting STM images of adsorbate molecules.

AB - Partial electron density plots were calculated for various arrangements of perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) molecules on graphite to understand why scanning tunneling microscopy (STM) images of PTCDA on graphite exhibit superstructure contrast variations. In agreement with experiment, the contrast of the partial electron density plot depends strongly on the orientation and position of PTCDA on graphite. This observation originates from the fact that the overlap between the orbitals of the adsorbate and substrate is strongly affected by their relative arrangement. The HOMO or LUMO density of an adsorbate molecule can be inadequate in interpreting STM images of adsorbate molecules.

KW - Aromatics

KW - Graphite

KW - Scanning tunneling microscopy

KW - Self-assembly

KW - Semi-empirical models and model calculations

KW - Surface electronic phenomena

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