2004/09/02 by Laxmidhar Senapati, L. Senapati, Joshua Schrier +1
Chemistry · Materials Science · Physics and Astronomy · #Atom (system on chip) #Atomic physics #Carbon Nanotubes in Composites #Chemical physics #Chemistry #Computational chemistry #Delocalized electron #Density functional theory #Electron #Electron transport chain #Electronic structure #Fullerene #Fullerene Chemistry and Applications #Graphene research and applications #Ground state #Metallofullerene #Molecular physics #Molecule #Physics #cond-mat.other
paper · pdf · doi:10.1021/nl049164u
13 pages, 7 figures, submitted Nano Lett
arxiv created 2004/09/02 · openalex publication_date 2004/10/02 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Electronic structure and transport properties of the fullerene C 82 and the metallofullerene Gd@C 82 are investigated with density functional theory and the Landauer−Büttiker formalism. The ground-state structure of Gd@C 82 is found to have the Gd atom below the C−C bond on the C 2 molecular axis of C 82 . Insertion of Gd into C 82 deforms the carbon chain in the vicinity of the Gd atoms. Significant overlap of the electron distribution is found between Gd and the C 82 cage, with the transferred Gd electron density localized mainly on the nearest carbon atoms. This charge localization reduces some of the conducting channels for the transport, causing a reduction in the conductivity of the Gd@C 82 species relative to the empty C 82 molecule. The electron transport across the metallofullerene is found to be insensitive to the spin state of the Gd atom.