Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00505011" target="_blank" >RIV/68378271:_____/19:00505011 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0296538" target="_blank" >http://hdl.handle.net/11104/0296538</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp06290k" target="_blank" >10.1039/c8cp06290k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links

Popis výsledku v původním jazyce

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes. The molecules are polyphenyls (with 1 to 4 benzene units) bonded to Au via highly conducting direct Au–C bonds. The short molecule shows near resonant elastic transmission, with a crossover to tunneling for the longer backbones. The calculated inelastic spectra exhibit dips in the IETS signal of the short molecule and peaks for the longer molecules. We characterize the symmetry of vibrational modes and scattering states and discuss the changes with increasing length, where the inelastic signal of different modes can be amplified,quenched or present a crossover as more benzene units are added to the molecular backbone.

Název v anglickém jazyce

Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au-C links

Popis výsledku anglicky

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes. The molecules are polyphenyls (with 1 to 4 benzene units) bonded to Au via highly conducting direct Au–C bonds. The short molecule shows near resonant elastic transmission, with a crossover to tunneling for the longer backbones. The calculated inelastic spectra exhibit dips in the IETS signal of the short molecule and peaks for the longer molecules. We characterize the symmetry of vibrational modes and scattering states and discuss the changes with increasing length, where the inelastic signal of different modes can be amplified,quenched or present a crossover as more benzene units are added to the molecular backbone.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

21

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

1564-1571

Kód UT WoS článku

000456147000063

EID výsledku v databázi Scopus

2-s2.0-85060121934