Structure, stability and spectroscopic properties of isomers of C48B6N6 heterofullerene with isolated and sequential BN substitutional patterns

Inorganica Chimica Acta

Volumn 360, Issue 3, 2007, Pages 1052-1062

  Emanuele, Emanuela ^a,b   Negri, Fabrizia ^a,b   Orlandi, Giorgio ^a,b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b INSTM UdR   (Italy)

Author keywords

Density functional theory; Doped fullerenes; Excited electronic states; Fullerenes; IR and Raman spectra; Semiconductors

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; FULLERENES; ISOMERS; QUANTUM CHEMISTRY; SEMICONDUCTOR DOPING; SEMICONDUCTOR MATERIALS;

ATOMIC CHARGE DISTRIBUTIONS; DOPED FULLERENE; EXCITED ELECTRONIC STATE; INTERMOLECULAR INTERACTIONS; IR AND RAMAN SPECTRA; PHYSICAL AND CHEMICAL PROPERTIES; QUANTUM CHEMICAL CALCULATIONS; SEMI-CONDUCTING PROPERTY;

STRUCTURAL PROPERTIES;

EID: 33846188552     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2006.07.101     Document Type: Article

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