Department of Electronics, Government Degree College, Bhaderwah, Jammu and Kashmir, 182222, India.
J Mol Model. 2019 Dec 13;26(1):9. doi: 10.1007/s00894-019-4207-0.
In this paper, the structural and electronic properties of a C fullerene with N = 20, 60, 80, 180, and 240 have been investigated using a sp 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 C 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 C and C fullerenes are metallic because of their zero band gaps while the C fullerene is an insulator with a very wide band gap of 5 eV whereas the C and C 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.
本文使用 sp 紧束缚模型研究了具有 N=20、60、80、180 和 240 的 C 富勒烯的结构和电子性质。已经开发并验证了用于计算 C 富勒烯的几何结构内的总碳原子数、六边形、五边形和键的分析表达式，因此证明了模拟和分析结果的有效性。模拟结果表明，富勒烯内的总碳原子数等于 N 的值，并且富勒烯结构内的六边形、五边形和键的总数随着 N 值的增加而增加。此外，借助模拟获得的能级图确定了这些富勒烯的电子性质。已经观察到 C 和 C 富勒烯由于其零带隙而具有金属性，而 C 富勒烯是具有非常宽的 5 eV 带隙的绝缘体，而 C 和 C 富勒烯是半导体，带隙分别为 1.43 eV 和 1.05 eV。最后，从这些研究中观察到，金属富勒烯最适合用作互连，而半导体富勒烯最适合作为设计高性能纳米电子器件的沟道材料。
