Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon Nanomaterials

Abstract

Abstract: DFT modeling of hydrogen sorption on graphene and C2N monolayers using the SIESTA and VASP packages demonstrates the need for optimizing the pseudo-atomic orbital basis set and calculating the counterpoise correction to the basis set superposition error for H2 binding energy. The use of pseudo-atomic orbitals reduces the H2-monolayer distance by 10%, relative to plane wave data. The optimized pseudo-atomic orbital parameters for a C2N monolayer can be used to further investigate this material.