Origin of vibrational instabilities in molecular wires with separated electronic states

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Origin of vibrational instabilities in molecular wires with separated electronic states

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Origin of vibrational instabilities in molecular wires with separated electronic states

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA15-19672S" target="_blank" >GA15-19672S: Síly a vodivost v molekulárních kontaktech</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

2791-2796

Kód UT WoS článku

000435026100012

EID výsledku v databázi Scopus

2-s2.0-85046959706