Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00505011" target="_blank" >RIV/68378271:_____/19:00505011 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0296538" target="_blank" >http://hdl.handle.net/11104/0296538</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c8cp06290k" target="_blank" >10.1039/c8cp06290k</a>
Alternative languages
Result language
angličtina
Original language name
Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links
Original language description
We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes. The molecules are polyphenyls (with 1 to 4 benzene units) bonded to Au via highly conducting direct Au–C bonds. The short molecule shows near resonant elastic transmission, with a crossover to tunneling for the longer backbones. The calculated inelastic spectra exhibit dips in the IETS signal of the short molecule and peaks for the longer molecules. We characterize the symmetry of vibrational modes and scattering states and discuss the changes with increasing length, where the inelastic signal of different modes can be amplified,quenched or present a crossover as more benzene units are added to the molecular backbone.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA15-19672S" target="_blank" >GA15-19672S: Force and Conductance in Molecular Junctions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
3
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
1564-1571
UT code for WoS article
000456147000063
EID of the result in the Scopus database
2-s2.0-85060121934