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Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions
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Troisi, Alessandro and Ratner, Mark A. (2006) Propensity rules for inelastic electron tunneling spectroscopy of single-molecule transport junctions. JOURNAL OF CHEMICAL PHYSICS, 125 (21). -. doi:10.1063/1.2390698 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2390698
Abstract
Using a perturbative approach to simple model systems, we derive useful propensity rules for inelastic electron tunneling spectroscopy (IETS) of molecular wire junctions. We examine the circumstances under which this spectroscopy (that has no rigorous selection rules) obeys well defined propensity rules based on the molecular symmetry and on the topology of the molecule in the junction. Focusing on conjugated molecules of C-2h symmetry, semiquantitative arguments suggest that the IETS is dominated by a(g) vibrations in the high energy region and by out of plane modes (a(u) and b(g)) in the low energy region. Realistic computations verify that the proposed propensity rules are strictly obeyed by medium to large-sized conjugated molecules but are subject to some exceptions when small molecules are considered. The propensity rules facilitate the use of IETS to help characterize the molecular geometry within the junction. (c) 2006 American Institute of Physics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Journal or Publication Title: | JOURNAL OF CHEMICAL PHYSICS | ||||
Publisher: | AMER INST PHYSICS | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 7 December 2006 | ||||
Dates: |
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Volume: | 125 | ||||
Number: | 21 | ||||
Number of Pages: | 11 | ||||
Page Range: | - | ||||
DOI: | 10.1063/1.2390698 | ||||
Publication Status: | Published |
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