Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61388963:_____/11:00368061
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
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
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
41
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
11387-11393
UT code for WoS article
000295700600030
EID of the result in the Scopus database
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