Numerical simulation of multi-layer graphene structures based on quantum-chemical model

3rd International School and Conference on Optoelectronics, Photonics, Engineering and Nanostructures (Saint Petersburg OPEN 2016)

Kasper, Y.^1 ; Tuchin, A.^1 ; Bokova, A.^1 ; Bityutskaya, L.^1

Voronezh State University, Universitetskaya pl.1, Voronezh

394006, Russia^1

关键词: Charge redistribution;    External pressures;    Interlayer distance;    Multi-graphene;    Number of layers;    Quantum chemical modeling;    Three-layer;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/741/1/012022/pdf
DOI  :  10.1088/1742-6596/741/1/012022

来源: IOP

【 摘 要 】

The electronic structure of the multi-layer graphene has been studied using the density functional theory (DFT). The dependence of the average interlayer distance on the number of layers (n = 2 ÷ 6) has been determined. The analysis of the charge redistribution and the electron density of the bi- and three-layer graphene under the external pressure up to 50 GPa has been performed. The model of the interlayer conductivity of compressed multigraphene was offered.