Conduction Properties of BN-doped Fullerene Chain Obtained by Density Functional Calculations

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Carbon-based molecules such as fullerenes and carbon nanotubes, have attracted the attention of researchers because of their unique mechanical, and electronic properties and potential applications in a wide variety of areas of nanotechnology. The substitution of carbon atoms by other elements is one of the most interesting modifications of fullerenes. The hetero-fullerenes, especially the hybrid B/C/N fullerene (or CBN ball) are expected to become a novel electronic device. There have been experiments reported about the synthesis of BN-substituted fullerenes. Furthermore, several theoretical investigations have addressed the electronic properties and structural patterns of substitution of C60 by BN moieties. From previous studies, it was found that the most stable position of a BN bond of single BN-substituted C60 is located at the bond between two hexagons of fullerene. In addition, the doped BN played a significant role in decreasing the HOMO-LUMO gap of fullerene. In this work, therefore, two carbon atoms located between two hexagons of C60 are substituted by BN moiety to represent the model of BN-doped fullerene. Moreover, to improve the conductance, two BN-doped C60 monomers are connected together to form a dimer of BN-doped C60. It has been reported that the C60 dimer does not possess good conductivity because the junction of the molecules forms a bottleneck for the conduction of the electron. Therefore, in this present study, we have attempted to connect two molecules of BN-doped C60 via a bridging molecule, 3,8-phenanthroline.

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Journal: TechConnect Briefs
Volume: 1, Technical Proceedings of the 2007 NSTI Nanotechnology Conference and Trade Show, Volume 1
Published: May 20, 2007
Pages: 508 - 511
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 1-4200-6182-8