Interaction of Graphene and Arenes with Noble Metals

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/12:00381024

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of Graphene and Arenes with Noble Metals

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Interaction of Graphene and Arenes with Noble Metals

Popis výsledku anglicky

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

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)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Part C: Nanomaterials and Interfaces

ISSN

1932-7447

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

26

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

"14151?14162"

Kód UT WoS článku

000305933900039

EID výsledku v databázi Scopus

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