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2006•Journal of Qingdao University of Science and TechnologyRequires access

Electronic Transmission of B_(18)N_(18),B_(30)N_(30) and B_(90)N_(90) Fullerene Molecules

Haijun Shen

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Abstract

Extend Huckel method and Green's-function method were used to analyze the electronic structure and electronic transmission of B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90) fullerene under the action of Au electrodes.The results showed that,due to the intervention of Au electrodes,the electronic structures of B_(18)N_(18),B_(30)N_(30)and B_(90)N_(90)molecules were changed significantly,their energy-level gaps between LUMO and HOMO became narrow,there existed very weak coalescent between B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90)fullerene molecule and Au electrodes,the conductivities of the three BN fullerene molecules conformed to the order of B_(90)N_(90)B_(18)N_(18)B_(30)N_(30),and the electrical conductivity of C_(60) fullerene was superior to that of B_(30)N_(30) fullerene.

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Extend Huckel method and Green's-function method were used to analyze the electronic structure and electronic transmission of B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90) fullerene under the action of Au electrodes.The results showed that,due to the intervention of Au electrodes,the electronic structures of B_(18)N_(18),B_(30)N_(30)and B_(90)N_(90)molecules were changed significantly,their energy-level gaps between LUMO and HOMO became narrow,there existed very weak coalescent between B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90)fullerene molecule and Au electrodes,the conductivities of the three BN fullerene molecules conformed to the order of B_(90)N_(90)B_(18)N_(18)B_(30)N_(30),and the electrical conductivity of C_(60) fullerene was superior to that of B_(30)N_(30) fullerene.

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Available abstract

Extend Huckel method and Green's-function method were used to analyze the electronic structure and electronic transmission of B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90) fullerene under the action of Au electrodes.The results showed that,due to the intervention of Au electrodes,the electronic structures of B_(18)N_(18),B_(30)N_(30)and B_(90)N_(90)molecules were changed significantly,their energy-level gaps between LUMO and HOMO became narrow,there existed very weak coalescent between B_(18)N_(18),B_(30)N_(30)or B_(90)N_(90)fullerene molecule and Au electrodes,the conductivities of the three BN fullerene molecules conformed to the order of B_(90)N_(90)B_(18)N_(18)B_(30)N_(30),and the electrical conductivity of C_(60) fullerene was superior to that of B_(30)N_(30) fullerene.

Key concepts: Fullerene, Molecule, HOMO/LUMO, Electrode, Chemistry, Crystallography, Nanotechnology, Materials science

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