Effects of basis set superposition error on DFT model of C$_2$N/graphene bilayer
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 15 (2023) no. 3, pp. 62-69
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We investigated the structural and energetic properties of the C$_2$N/graphene bilayer using the electron density functional theory. We compared two approaches for wave function decomposition: plane waves (PW) and localized pseudoatomic orbitals (PAOs). We showed that for the weakly bonded bilayer, it is essential to consider correction to the basis set superposition error in binding energy calculations and geometry optimization. Otherwise, the interlayer binding energy and layer separation could be overestimated by 45–90 % and underestimated by 4–12 %, respectively. Also, to have the quantitative agreement between PAOs and PW results, the atomic-like basis set should be optimized. Overall, calculated with dispersion corrections, the interlayer binding energy (0,17–0,22 J/m$^2$) is of the van der Waals nature.
Keywords:
C$_2$N/graphene bilayer, density functional theory, local pseudoatomic orbitals (PAOs), plane waves (PW), basis set superposition error (BSSE).
@article{VYURM_2023_15_3_a6,
author = {D. V. Babailova and K. V. Alantev and M. V. Kaplun and E. V. Anikina and T. Yu. Nikonova},
title = {Effects of basis set superposition error on {DFT} model of {C}$_2${N/graphene} bilayer},
journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
pages = {62--69},
publisher = {mathdoc},
volume = {15},
number = {3},
year = {2023},
language = {en},
url = {http://geodesic.mathdoc.fr/item/VYURM_2023_15_3_a6/}
}
TY - JOUR AU - D. V. Babailova AU - K. V. Alantev AU - M. V. Kaplun AU - E. V. Anikina AU - T. Yu. Nikonova TI - Effects of basis set superposition error on DFT model of C$_2$N/graphene bilayer JO - Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika PY - 2023 SP - 62 EP - 69 VL - 15 IS - 3 PB - mathdoc UR - http://geodesic.mathdoc.fr/item/VYURM_2023_15_3_a6/ LA - en ID - VYURM_2023_15_3_a6 ER -
%0 Journal Article %A D. V. Babailova %A K. V. Alantev %A M. V. Kaplun %A E. V. Anikina %A T. Yu. Nikonova %T Effects of basis set superposition error on DFT model of C$_2$N/graphene bilayer %J Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika %D 2023 %P 62-69 %V 15 %N 3 %I mathdoc %U http://geodesic.mathdoc.fr/item/VYURM_2023_15_3_a6/ %G en %F VYURM_2023_15_3_a6
D. V. Babailova; K. V. Alantev; M. V. Kaplun; E. V. Anikina; T. Yu. Nikonova. Effects of basis set superposition error on DFT model of C$_2$N/graphene bilayer. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 15 (2023) no. 3, pp. 62-69. http://geodesic.mathdoc.fr/item/VYURM_2023_15_3_a6/