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Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240

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Abstract

In this paper, the structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240 have been investigated using a sp3 tight-binding model. The analytical expressions for the calculation of the total number of carbon atoms, hexagons, pentagons, and bonds found within the geometrical structure of a CN fullerene have been developed and verified using the simulation, therefore proving the validation of both the simulation and analytical results. The simulation results show that the total number of carbon atoms within fullerene is equal to the value of N and the total number of hexagons, pentagons, and bonds within the structure of a fullerene increases with the increase in the value of N. Further, the electronic properties of these fullerenes have been identified with the help of their energy level diagrams obtained using the simulation. It has been observed that the C20 and C80 fullerenes are metallic because of their zero band gaps while the C60 fullerene is an insulator with a very wide band gap of 5 eV whereas the C180 and C240 fullerenes are semiconducting with band gaps of 1.43 eV and 1.05 eV, respectively. Finally, it has been observed from these studies that the metallic fullerenes are best suited for interconnects and the semiconducting fullerenes are bested suited as a channel material for designing high-performance nanoelectronic devices.

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  1. Department of Electronics, Government Degree College, Bhaderwah, Jammu and Kashmir, 182222, India

    Devi Dass

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Dass, D. Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240. J Mol Model 26, 9 (2020). https://doi.org/10.1007/s00894-019-4207-0

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