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| rdf:type
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| 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 silver complexes. 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 energies of 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 water were only slightly smaller than those in vacuum. On the basis of the MP2 calculations, we conclude that the stability of metal clusters (up to tetramers) on coronene increases as follows: Pd }} Au } Ag. This finding was supported by our scanning electron microscopy observations of metal nanoparticles (similar to 20 nm) on graphene composites.
- 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 silver complexes. 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 energies of 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 water were only slightly smaller than those in vacuum. On the basis of the MP2 calculations, we conclude that the stability of metal clusters (up to tetramers) on coronene increases as follows: Pd }} Au } Ag. This finding was supported by our scanning electron microscopy observations of metal nanoparticles (similar to 20 nm) on graphene composites. (en)
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| Title
| - Interaction of Graphene and Arenes with Noble Metals
- Interaction of Graphene and Arenes with Noble Metals (en)
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| skos:prefLabel
| - Interaction of Graphene and Arenes with Noble Metals
- Interaction of Graphene and Arenes with Noble Metals (en)
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| skos:notation
| - RIV/61989592:15310/12:33142404!RIV13-MSM-15310___
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| - P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GAP208/10/1742), P(GBP208/12/G016), Z(AV0Z40550506)
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| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/61989592:15310/12:33142404
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - active catalysis; augmented-wave method; effective core potentials; density-functional theory (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
|
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Otyepka, Michal
- Prucek, Robert
- Zbořil, Radek
- Granatier, Jaroslav
- Šafářová, Klára
- Lazar, Petr
|
| http://linked.open...ain/vavai/riv/wos
| |
| http://linked.open...n/vavai/riv/zamer
| |
| issn
| |
| number of pages
| |
| http://bibframe.org/vocab/doi
| |
| http://localhost/t...ganizacniJednotka
| |
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