Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules

Comptes Rendus Chimie

Volumn 15, Issue 2-3, 2012, Pages 152-158

  Alegret, Núria ^a   Mulet Gas, Marc ^a   Aparicio Angls, Xavier ^a   Rodríguez Fortea, Antonio ^a   Poblet, Josep M ^a  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

Density functional calculations; Electron transfer; Fullerenes; HOMO LUMO gap; Pyracylene motifs; Semi empirical calculations; Transition metals

Indexed keywords

EID: 84855910540     PISSN: 16310748     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.crci.2011.09.004     Document Type: Article

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