Origin of vibrational instabilities in molecular wires with separated electronic states
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00490401" target="_blank" >RIV/68378271:_____/18:00490401 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpclett.8b00940" target="_blank" >http://dx.doi.org/10.1021/acs.jpclett.8b00940</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.8b00940" target="_blank" >10.1021/acs.jpclett.8b00940</a>
Alternative languages
Result language
angličtina
Original language name
Origin of vibrational instabilities in molecular wires with separated electronic states
Original language description
Current-induced heating in molecular junctions stems from the interaction between tunneling electrons and localized molecular vibrations. If the electronic excitation of a given vibrational mode exceeds heat dissipation, a situation known as vibrational instability is established, which can seriously compromise the integrity of the junction. Using out of equilibrium first-principles calculations, we demonstrate that vibrational instabilities can take place in the general case of molecular wires with separated unoccupied electronic states. From the ab initio results, we derive a model to characterize unstable vibrational modes and construct a diagram that maps mode stability. These results generalize previous theoretical work and predict vibrational instabilities in a new regime.
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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Letters
ISSN
1948-7185
e-ISSN
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Volume of the periodical
9
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
2791-2796
UT code for WoS article
000435026100012
EID of the result in the Scopus database
2-s2.0-85046959706