Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00507276" target="_blank" >RIV/61388963:_____/19:00507276 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/19:73597808

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11867" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11867</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpcc.8b11867" target="_blank" >10.1021/acs.jpcc.8b11867</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

Popis výsledku v původním jazyce

Graphene and its derivatives are useful building blocks for the bottom-up assembly of advanced functional materials. Noncovalently functionalized graphene networks offer a wide range of applications. We investigated the formation of sandwich-like three-layered nanostructures with graphene. Novel architectures have been generated by stacking selected suitable organic molecules based on their characterized donor and acceptor strengths vertically on the graphene surface. This paper describes the adsorption of electron-acceptor and electron-donor molecules on the graphene layer through noncovalent interactions. Cluster and crystal models of the graphene surface have been selected to design sandwich-like two-layered and three-layered structures, and their stabilities have been verified using density functional theory calculations. Further, stability of the complexes has been confirmed on the basis of factors such as interaction energy and charge transfer. The stability of the macrostructures has been tested by metadynamics simulations. We have found that the most stable complex C4 center dot center dot center dot HAT-CN center dot center dot center dot TAB prefers the double-sandwich state over the dissociated state.

Název v anglickém jazyce

Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

Popis výsledku anglicky

Graphene and its derivatives are useful building blocks for the bottom-up assembly of advanced functional materials. Noncovalently functionalized graphene networks offer a wide range of applications. We investigated the formation of sandwich-like three-layered nanostructures with graphene. Novel architectures have been generated by stacking selected suitable organic molecules based on their characterized donor and acceptor strengths vertically on the graphene surface. This paper describes the adsorption of electron-acceptor and electron-donor molecules on the graphene layer through noncovalent interactions. Cluster and crystal models of the graphene surface have been selected to design sandwich-like two-layered and three-layered structures, and their stabilities have been verified using density functional theory calculations. Further, stability of the complexes has been confirmed on the basis of factors such as interaction energy and charge transfer. The stability of the macrostructures has been tested by metadynamics simulations. We have found that the most stable complex C4 center dot center dot center dot HAT-CN center dot center dot center dot TAB prefers the double-sandwich state over the dissociated state.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LO1305" target="_blank" >LO1305: Rozvoj centra pokročilých technologií a materiálů</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

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

—

Svazek periodika

123

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

14712-14724

Kód UT WoS článku

000471834000069

EID výsledku v databázi Scopus

2-s2.0-85067079281