Alantev, K.V.; Babailova, D.V.; Kaplun, M.V.; Anikina, E.V.; Ahuja, R.
(2024-05-12)
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 ...