Interaction of Graphene and Arenes with Noble Metals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142404" target="_blank" >RIV/61989592:15310/12:33142404 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/12:00381024
Result on the web
<a href="http://dx.doi.org/10.1021/jp3030733" target="_blank" >http://dx.doi.org/10.1021/jp3030733</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp3030733" target="_blank" >10.1021/jp3030733</a>
Alternative languages
Result language
angličtina
Original language name
Interaction of Graphene and Arenes with Noble Metals
Original language description
The structure, binding energies, and nature of bonding of coronene...X-2 and coronene...X-4 (X = Pd, Ag, Au) complexes were investigated at the MP2 and DFT levels. The reliability of the MP2 calculations was confirmed for benzene...X-2 (X = Pd, Ag, Au) complexes by comparison with benchmark values obtained at the CCSD(T) level. Both calculations demonstrated that the bonds formed by palladium complexes with the surface are considerably stronger than those of gold, which in turn are stronger than silvercomplexes. The silver and gold clusters bind to carbon surfaces through dispersion and charge-transfer interactions, whereas the palladium clusters are bound by dative bonds. MP2 calculations on coronene...X complexes indicated that the binding energiesof Pd, Ag, and Au clusters increase linearly with the number of metal atoms. The same trend was observed for graphene...X complexes, except graphene...Pd-4. M06-2X calculations indicated that binding energies of coronene...X complexes in
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)
Others
Publication year
2012
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 Part C: Nanomaterials and Interfaces
ISSN
1932-7447
e-ISSN
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Volume of the periodical
116
Issue of the periodical within the volume
26
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
"14151?14162"
UT code for WoS article
000305933900039
EID of the result in the Scopus database
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