Ab initio study of dititanium endofullerenes: D5d- and D 5h-Ti2@C80

Computational Materials Science

Volumn 36, Issue 1-2, 2006, Pages 26-29

  Enyashin, A N ^a,b   Makurin, Yu N ^b   Ivanovskii, A L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

^b URAL FEDERAL UNIVERSITY   (Russian Federation)

Author keywords

Chemical bonding; Electronic structure; Endofullerene; Titanium carbide

Indexed keywords

CARBON; CHEMICAL BONDS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ISOMERS; PROBABILITY DENSITY FUNCTION; TITANIUM CARBIDE;

ATOMIC CHARGES; COVALENT BONDING; ENDOFULLERENE;

FULLERENES;

EID: 33645021827     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.11.009     Document Type: Conference Paper

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