The Modeling of the Interaction of Organic Molecules with Gold and Platinum Clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F06%3A00049084" target="_blank" >RIV/61388955:_____/06:00049084 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
The Modeling of the Interaction of Organic Molecules with Gold and Platinum Clusters
Original language description
DFT method was used for the modeling of gold and platinum clusters up to size Au25 and Pt25 and their interaction with organic molecules. Gold tips in the study of the interactions of molecules exhibiting the negative differential resistance behavior were modeled by gold clusters of the size yp ro Au7. The intermediates and transition states were found for the ethylene oxide formation at larger Au and Pt clusters. The influence of the static electric field was modeled for both systems.
Czech name
Modelování interakcí organických molekul se zlatými a platinovými klastry
Czech description
DFT metoda byla použita k modelování klastrů zlata a platiny do velikosti Au25 and Pt25 a jejich interakcí s organickými molekulami. Byly nalezeny meziprodukty a přechodové stavy tvorby ethylen oxidu na klastrech zlata a platiny různé velikosti. Pro obasystémy byl modelován vliv elektrického pole.
Classification
Type
D - Article in proceedings
CEP classification
CG - Electrochemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/1ET400400413" target="_blank" >1ET400400413: Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Recent Progress in Computational Sciences and Engineering
ISBN
90-04-15542-2
ISSN
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e-ISSN
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Number of pages
3
Pages from-to
1544-1546
Publisher name
Brill Academic Publishers
Place of publication
Leiden
Event location
Chania
Event date
Oct 27, 2006
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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