Abstract
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 language | English (US) |
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Pages (from-to) | 16159-16164 |
Number of pages | 6 |
Journal | Journal of the American Chemical Society |
Volume | 138 |
Issue number | 49 |
DOIs | |
State | Published - Dec 14 2016 |
Funding
We thank the National Science Foundation for the primary support of this work under Grant CHE-1404922. H.L. is supported in part by the Semiconductor Research Corporation and New York Center for Advanced Interconnect Science and Technology Program. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. P.D. thanks Badri Narayanan for helpful discussions
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry