Strong conductance variation in conformationally constrained oligosilane tunnel junctions

Christographer B. George, Mark A. Ratner, Joseph B. Lambert

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The effects of molecular conformation on conductance in oligosilane-bridged metal-molecule-metal junctions are studied theoretically using density functional theory combined with a nonequilibrium Green's function approach. Varying the internal SiSiSiSi dihedral angles in hexasilane diamine chains changes the conductance by up to 3 orders of magnitude. This conformational dependence is due to the effects of odelocalization on the positions of the highest occupied molecular orbital (HOMO) energies. The conductance values for the different conformations are related to electron transfer rates in donor-bridge-acceptor systems, and the effect of shifting the injection energy is examined. The transport properties are found to be extremely sensitive to the alignment between the HOMO energies and Fermi level of the gold electrodes.

Original languageEnglish
Pages (from-to)3876-3880
Number of pages5
JournalJournal of Physical Chemistry A
Volume113
Issue number16
DOIs
Publication statusPublished - Apr 23 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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