Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F11%3A10099100" target="_blank" >RIV/00216208:11310/11:10099100 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/11:00368061

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp205330n" target="_blank" >http://dx.doi.org/10.1021/jp205330n</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp205330n" target="_blank" >10.1021/jp205330n</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

Popis výsledku v původním jazyce

Accurate interaction energies of nonpolar (argon) and polar (water) adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energyof argon with graphite (-9.7 kJ mol(-1)) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ mol(-1), respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set (CBS) limit. A new strategy fora reliable estimate of the CBS limit is proposed for systems where numerical instabilities occur owing to basis-set near-linear dependence.

Název v anglickém jazyce

Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes

Popis výsledku anglicky

Accurate interaction energies of nonpolar (argon) and polar (water) adsorbates with graphene-based carbon allotropes were calculated by means of a combined density functional theory (DFT) ab initio computational scheme. The calculated interaction energyof argon with graphite (-9.7 kJ mol(-1)) is in excellent agreement with the available experimental data. The calculated interaction energy of water with graphene and graphite is -12.8 and -14.6 kJ mol(-1), respectively. The accuracy of combined DFT ab initio methods is discussed in detail based on a comparison with the highly precise interaction energies of argon and water with coronene obtained at the coupled-cluster CCSD (T) level extrapolated to the complete basis set (CBS) limit. A new strategy fora reliable estimate of the CBS limit is proposed for systems where numerical instabilities occur owing to basis-set near-linear dependence.

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>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

115

Číslo periodika v rámci svazku

41

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

11387-11393

Kód UT WoS článku

000295700600030

EID výsledku v databázi Scopus

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