Siberian Federal University 
- Issue
- Journal of Siberian Federal University. Mathematics & Physics. 2011 4 (2)
- Authors
- Popov, Zakhar I.; Kuzubov, Alexander A.; Fedorov, Alexander S.
- Contact information
- Popov, Zakhar I. :; Kuzubov, Alexander A. :; Fedorov, Alexander S. : e-mail:
- Keywords
- hydrogen energy; adsorption; noncarbon fullerenes; diborides; ab-initio calculations
- Abstract
Electronic and geometric structure of Me30B60 {Me=Ti,Sc} noncarbon fullerenes is investigated by DFT calculations. The hydrogen adsorption values on the fullerene surfaces are calculated. It is shown that every metal atom in the fullerene can hold up to 2 hydrogen molecules. At that the value of the hydrogen adsorption energy is contained inside desirable interval 0.2-0.4 eV/(molecule H2) and the total amount of the hydrogen correspond to 5.4-5.6%(mass.). It is established that Sc30B60 fullerenes form the molecular crystal, but Ti30B60 fullerenes form the covalent crystal structures.
- Pages
- 168-174
- Paper at repository of SibFU
- https://elib.sfu-kras.ru/handle/2311/2289
Journal of Siberian Federal University. Mathematics & Physics / Theoretical Investigation of Electronic and Geometric Structure of Me30B60 {Me=Ti,Sc} Noncarbon Fullerenes and Hydrogen Adsorption on their Surface
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