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

dc.contributor.author	Alantev, K.V.
dc.contributor.author	Babailova, D.V.
dc.contributor.author	Kaplun, M.V.
dc.contributor.author	Anikina, E.V.
dc.contributor.author	Ahuja, R.
dc.date.accessioned	2024-05-12T12:15:10Z
dc.date.available	2024-05-12T12:15:10Z
dc.date.issued	2024-05-12
dc.identifier.uri	http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/4473
dc.description.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.	en_US
dc.language.iso	en_US	en_US
dc.subject	density functional theory	en_US
dc.subject	local pseudo-atomic orbitals	en_US
dc.subject	plane waves	en_US
dc.subject	basis set superposition error	en_US
dc.subject	hydrogen storage	en_US
dc.subject	low-dimensional carbon-based nanomaterials	en_US
dc.title	Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon Nanomaterials	en_US
dc.type	Article	en_US