Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10127170" target="_blank" >RIV/00216208:11310/12:10127170 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00386194 RIV/61989592:15310/12:33142570

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp3071162" target="_blank" >http://dx.doi.org/10.1021/jp3071162</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp3071162" target="_blank" >10.1021/jp3071162</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study

Popis výsledku v původním jazyce

Various cluster models of graphene and a periodic graphene with two organic electron acceptors (tetracyanoethylene and tetracyanoquinodimethane) were investigated by means of several quantum chemical and molecular mechanical approaches. The benchmark interaction energies of the coronene complexes were calculated at the MP2.5/CBS/6-31G*(0.25) level of theory. The SCS-MI-MP2, BLYP-D3 and, surprisingly, also AMBER showed modest agreement in the absolute as well as relative interaction energies. Consequently, larger complexes were investigated at these lower levels of theory including also DFTB-D. Charge transfer was calculated on the basis of Mulliken and NBO analysis. A high correlation between the interaction energies and charge transfer was observed. Further, vibrational analysis of the complexes revealed the association free energies for the gas phase and aqueous environment at the DFTB-D and AMBER levels. Extensive potential of mean force molecular dynamics simulations were carried o

Název v anglickém jazyce

Adsorption of Organic Electron Acceptors on Graphene-like Molecules: Quantum Chemical and Molecular Mechanical Study

Popis výsledku anglicky

Various cluster models of graphene and a periodic graphene with two organic electron acceptors (tetracyanoethylene and tetracyanoquinodimethane) were investigated by means of several quantum chemical and molecular mechanical approaches. The benchmark interaction energies of the coronene complexes were calculated at the MP2.5/CBS/6-31G*(0.25) level of theory. The SCS-MI-MP2, BLYP-D3 and, surprisingly, also AMBER showed modest agreement in the absolute as well as relative interaction energies. Consequently, larger complexes were investigated at these lower levels of theory including also DFTB-D. Charge transfer was calculated on the basis of Mulliken and NBO analysis. A high correlation between the interaction energies and charge transfer was observed. Further, vibrational analysis of the complexes revealed the association free energies for the gas phase and aqueous environment at the DFTB-D and AMBER levels. Extensive potential of mean force molecular dynamics simulations were carried o

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

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

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Svazek periodika

116

Číslo periodika v rámci svazku

48

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

25328-25336

Kód UT WoS článku

000311921900020

EID výsledku v databázi Scopus

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