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Structure and stability of the water - graphite complexes

SYSNO ASEP	0326297
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Structure and stability of the water - graphite complexes
Author(s)	Rubeš, Miroslav (UOCHB-X)_{RID, ORCID} Nachtigall, Petr (UOCHB-X) Vondrášek, Jiří (UOCHB-X)_{RID, ORCID} Bludský, Ota (UOCHB-X)_{RID, ORCID}
Number of authors	4
Source Title	Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447 Roč. 113, č. 19 (2009), s. 8412-8419
Number of pages	8 s.
Language	eng - English
Country	US - United States
Keywords	water-graphite ; DFT ; coupled-cluster calculations ; interaction energy
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
	IAA400550613 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000265895500063
DOI	10.1021/jp901410m
Annotation	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 toward the graphene plane 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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2010

Number of the records: 1