Multiscale modeling of endohedral fullerenes. Molecular dynamics, electronic structure, and molecular properties
Project goals
The proposal addresses current problems of endohedral fullerene science using multiscale computational approaches. We put stress on understanding the molecular properties, dynamics, and chemical bonding in endohedral fullerenes. Endohedral fullerenes arepromising in materials science, medicine, memory devices, fuell cells, supraconductors, etc. We intend to model endohedral fullerenes and their molecular properties with inclusion of all the relevant physical effects, such as electron correlation, relativity, dynamics as well as media effects in the calculations. This will be done by combination of the electronic structure theory methods with the simulation approaches in a multiscale fashion. Our aim is to provide answers to current hot questions in the field of endohedral fullerenes via computational modelling to gain new understanding and stimulate new experiment. Using the freshly built magnetic circular dichroism device in our laboratory, we intend to perform novel MCD experiments for endohedral fullerenes to obtain more detailed picture about their electronic structure. Experimental results will be interpreted using theoretical calculations.
Keywords
endohedrální fullerenyvćeúrovňové modelyspektroskopické vlastnostielektronová strukturamagne
Public support
Provider
Czech Science Foundation
Programme
Standard projects
Call for proposals
Standardní projekty 12 (SGA02009GA-ST)
Main participants
—
Contest type
VS - Public tender
Contract ID
203/09/2037
Alternative language
Project name in Czech
Víceúrovňové modelování endohedrálních fullerenů. Dynamika, elektronová struktura a spektroskopické vlastnosti
Annotation in Czech
Řešení problematiky endohedrálních fullerenů pomocí teoretických metod se zaměřením na spektroskopické vlastnosti, dynamiku a elektronovou strukturu endohedrálních fullerenů. Víceúrovňové modelování se zahrnutím odpovídajících fyzikálních efektů, jako dynamika, relativistické efekty a vliv okolí.
Scientific branches
Completed project evaluation
Provider evaluation
U - Uspěl podle zadání (s publikovanými či patentovanými výsledky atd.)
Project results evaluation
The project gone according to plan both in terms of expertise and in terms of disbursement of funds.
Solution timeline
Realization period - beginning
Jan 1, 2009
Realization period - end
Dec 31, 2011
Project status
U - Finished project
Latest support payment
Apr 16, 2011
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP12-GA0-GA-U/02:2
Data delivery date
May 2, 2016
Finance
Total approved costs
3,179 thou. CZK
Public financial support
3,179 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK
Basic information
Recognised costs
3 179 CZK thou.
Public support
3 179 CZK thou.
100%
Provider
Czech Science Foundation
CEP
CF - Physical chemistry and theoretical chemistry
Solution period
01. 01. 2009 - 31. 12. 2011