Direct Au-C contacts based on biphenylene for single molecule circuits

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F18%3A00507903" target="_blank" >RIV/68378271:_____/18:00507903 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/18:10391992

Výsledek na webu

<a href="https://doi.org/10.1039/c8cp00613j" target="_blank" >https://doi.org/10.1039/c8cp00613j</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp00613j" target="_blank" >10.1039/c8cp00613j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Direct Au-C contacts based on biphenylene for single molecule circuits

Popis výsledku v původním jazyce

We propose a novel platform for stable and highly conducting single molecule electronics and characterize its mechanical, electronic and conducting properties using ab initio simulations. We study a biphenylene-based molecular architecture on gold and consider that the antiaromatic instability of biphenylene leads to the breaking of internal carbon–carbon bonds and subsequent formation of Au–C covalent bonds with the substrate. In the resulting conformation the conjugated rings have a large twist angle and stand almost upright on the surface. The top contact is realized by functionalizing one end of the biphenylene unit with a chemical linker group, which in the adsorbed geometry is positioned far from the surface. We consider several linker terminations for this top contact, which is approached in our simulations by a gold tip. Using Density-Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods, we quantify the mechanical and electron transport properties of the molecular junction and discuss their relationship with the nature of the linker group. Our results show that this biphenylene-based platform is very stable and provides high electronic transparency to current flow, demonstrating its potential in single molecule conductance studies.

Název v anglickém jazyce

Direct Au-C contacts based on biphenylene for single molecule circuits

Popis výsledku anglicky

We propose a novel platform for stable and highly conducting single molecule electronics and characterize its mechanical, electronic and conducting properties using ab initio simulations. We study a biphenylene-based molecular architecture on gold and consider that the antiaromatic instability of biphenylene leads to the breaking of internal carbon–carbon bonds and subsequent formation of Au–C covalent bonds with the substrate. In the resulting conformation the conjugated rings have a large twist angle and stand almost upright on the surface. The top contact is realized by functionalizing one end of the biphenylene unit with a chemical linker group, which in the adsorbed geometry is positioned far from the surface. We consider several linker terminations for this top contact, which is approached in our simulations by a gold tip. Using Density-Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods, we quantify the mechanical and electron transport properties of the molecular junction and discuss their relationship with the nature of the linker group. Our results show that this biphenylene-based platform is very stable and provides high electronic transparency to current flow, demonstrating its potential in single molecule conductance studies.

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

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

20

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

10378-10383

Kód UT WoS článku

000430537600071

EID výsledku v databázi Scopus

2-s2.0-85045850863