Structure and Stability of the Water-Graphite Complexes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F09%3A10000680" target="_blank" >RIV/00216208:11310/09:10000680 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/09:00326297

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Structure and Stability of the Water-Graphite Complexes

Original language description

The interaction of the water molecule with benzene, polycyclic aromatic hydrocarbons, graphene and graphite is investigated at the density-functional/coupled-cluster (DFT/CC) level of theory. The potential energy surface of water?graphene and water?graphite is relatively flat with diffusion barriers of about 1 kJ/mol. The structure with both hydrogen atoms of water pointing towards the graphene plane (denoted as a circumflex structure) above the center of the six-member ring is the global minimum characterized with an electronic interaction energy of -13 and -15 kJ/mol for graphene and graphite, respectively.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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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)

Publication year

2009

Confidentiality

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

Name of the periodical

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN

1932-7447

e-ISSN

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Volume of the periodical

113

Issue of the periodical within the volume

19

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

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UT code for WoS article

000265895500063

EID of the result in the Scopus database

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