Stretching and breaking of a molecular junction

Lorenz Romaner*, Georg Heimel, Mathis Gruber, Jean-Luc Bredas, Egbert Zojer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

Density functional theory (DFT) calculations based on band structure are used to investigate the electromechanical properties of a molecular junction consisting of a dithiolbenzene molecule sandwiched between two gold slabs. This represents a prototypical system for the field of molecular electronics; such a system has previously been studied in break-junction measurements and electron-transport calculations. The stretching and breaking behavior of the junction is analyzed for different geometric conformations, and it is found that the breakage occurs through dissociation of one of the sulfur-gold bonds with a maximum force of 1.25 nN. The molecular electronic states shift during stretching, and, at the point of highest stress in the junction, the highest occupied molecular orbital (HOMO) of the molecule is located exactly at the Fermi level.

Original languageEnglish (US)
Pages (from-to)1468-1476
Number of pages9
JournalSmall
Volume2
Issue number12
DOIs
StatePublished - Dec 1 2006

Keywords

  • Density functional theory
  • Electromechanical properties
  • Molecular electronics
  • Molecular junctions

ASJC Scopus subject areas

  • Biotechnology
  • Biomaterials
  • Chemistry(all)
  • Materials Science(all)

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