Mechanism for Si-Si Bond Rupture in Single Molecule Junctions

Haixing Li, Nathaniel T. Kim, Timothy A. Su, Michael L. Steigerwald*, Colin Nuckolls, Pierre Darancet, James L. Leighton, Latha Venkataraman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


The stability of chemical bonds can be studied experimentally by rupturing single molecule junctions under applied voltage. Here, we compare voltage-induced bond rupture in two Si-Si backbones: one has no alternate conductive pathway whereas the other contains an additional naphthyl pathway in parallel to the Si-Si bond. We show that in contrast to the first system, the second can conduct through the naphthyl group when the Si-Si bond is ruptured using an applied voltage. We investigate this voltage induced Si-Si bond rupture by ab initio density functional theory calculations and molecular dynamics simulations that ultimately demonstrate that the excitation of molecular vibrational modes by tunneling electrons leads to homolytic Si-Si bond rupture.

Original languageEnglish (US)
Pages (from-to)16159-16164
Number of pages6
JournalJournal of the American Chemical Society
Issue number49
StatePublished - Dec 14 2016
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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