Interface tuning of current-induced cooling in molecular circuits

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00473766" target="_blank" >RIV/68378271:_____/17:00473766 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b11955" target="_blank" >http://dx.doi.org/10.1021/acs.jpcc.6b11955</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.6b11955" target="_blank" >10.1021/acs.jpcc.6b11955</a>

Result language
angličtina
Original language name
Interface tuning of current-induced cooling in molecular circuits
Original language description
We study the effect of the atomistic structure of metal-molecule contacts on the current-induced damping and excitation of vibrations in molecular circuits by means of first-principles calculations. We consider a carbene-based molecule bound to Au electrodes via three different tip terminations: a tetramer, a pyramid, and a chainlike structure. The change in the width and position of molecular levels associated with each of these metal-molecule structures under an applied voltage controls the heating and cooling processes. In blunt tips, where the electronic coupling between molecular and Au bulk states is strong, the cooling efficiency decreases as a function of bias which results in the heating of the most active vibrational modes.
Czech name
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Czech description
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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
10403 - Physical chemistry

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)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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