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Interface tuning of current-induced cooling in molecular circuits
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SYSNO ASEP 0473766 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Interface tuning of current-induced cooling in molecular circuits Author(s) Foti, Giuseppe (FZU-D)
Vázquez, Héctor (FZU-D) ORCIDNumber of authors 2 Source Title Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 121, č. 2 (2017), s. 1082-1088Number of pages 7 s. Language eng - English Country US - United States Keywords current-induced heating and cooling ; molecular junction ; Carbene Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA15-19672S GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000392554000012 EID SCOPUS 85020042637 DOI 10.1021/acs.jpcc.6b11955 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2018
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