We assess several recently developed dispersion-corrected exchange-correlation functionals [PBE+VV10L of H. Peng and J. P. Perdew, Phys. Rev. B 95, 081105 (2017)2469-995010.1103/PhysRevB.95.081105; SG4+VV10m of A. V. Terentjev, Computation 6, 7 (2018)2079-319710.3390/computation6010007; and PBEsol+VV10s of A. V. Terentjev, Phys. Rev. B 98, 214108 (2018)2469-995010.1103/PhysRevB.98.214108] for the adsorption of a noble-gas atom/monolayer as well as a graphene on the Cu(111), Pt(111), Pd(111), and Ag(111) close-packed surfaces. Most of these systems are characterized by weak interactions between the surface and the atom/monolayer, where the van der Waals interaction dominates. Here we investigate the above mentioned dispersion-corrected exchange-correlation functionals using atomic orbitals instead of plane waves applied in earlier works. We find that PBEsol+VV10s is an optimal functional for such hybrid interfaces, being accurate for both the equilibrium distance and the adsorption energy and providing realistic potential-energy curves. Moreover, we also show that PBEsol+VV10s and SG4+VV10m are both very accurate for the investigation of surface formation energies of all transition metals under consideration.
Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals
Terentjev A. V.
;Constantin L. A.
;
2019
Abstract
We assess several recently developed dispersion-corrected exchange-correlation functionals [PBE+VV10L of H. Peng and J. P. Perdew, Phys. Rev. B 95, 081105 (2017)2469-995010.1103/PhysRevB.95.081105; SG4+VV10m of A. V. Terentjev, Computation 6, 7 (2018)2079-319710.3390/computation6010007; and PBEsol+VV10s of A. V. Terentjev, Phys. Rev. B 98, 214108 (2018)2469-995010.1103/PhysRevB.98.214108] for the adsorption of a noble-gas atom/monolayer as well as a graphene on the Cu(111), Pt(111), Pd(111), and Ag(111) close-packed surfaces. Most of these systems are characterized by weak interactions between the surface and the atom/monolayer, where the van der Waals interaction dominates. Here we investigate the above mentioned dispersion-corrected exchange-correlation functionals using atomic orbitals instead of plane waves applied in earlier works. We find that PBEsol+VV10s is an optimal functional for such hybrid interfaces, being accurate for both the equilibrium distance and the adsorption energy and providing realistic potential-energy curves. Moreover, we also show that PBEsol+VV10s and SG4+VV10m are both very accurate for the investigation of surface formation energies of all transition metals under consideration.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
