AB INITIO MODELLING OF A BILAYER GRAPHENE

Using the electron density functional theory, numerical modelling of bilayer graphene has been performed. The structure and binding energy layers depending on representation wave function system have studied: plane waves (VASP package) atomic-like orbitals (SIESTA package); choice approximation for exchange-correlation (XC) functional. It shown that being in free form creates a stable AB graphene. calculation layer results performed with different basis are consistent when using XC functionals corresponding to each other considering correction set superposition error tight method. As expected, generalized gradient (GGA) underestimated values interaction layers. Comparison experimental data geometric characteristics best described by local (LDA). 2nd 3rd generation semi-empirical Grimme corrections GGA given estimates higher than LDA, but also close results.