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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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