Application of accelerated long-range corrected exchange functional [LC-DFT(2Gau)] to periodic boundary condition systems : CO adsorption on Cu(111) surface

Several different types of density functional theory (DFT) exchange correlation functionals were applied to a periodic boundary condition (PBC) system [carbon monoxide (CO) adsorbed on Cu(111): CO/Cu(111)] and the differences in the results calculated using these functionals were compared. The exchange correlation functionals compared were those of Perdew-Burke-Ernzerhof (PBE) and those of long-range corrected density functional theory (LC-DFT), such as LC-ωPBE(2Gau) and LC-BLYP(2Gau). Solid state properties such as the partial density of states were calculated in order to elucidate the detailed adsorption mechanisms and back-bonding peculiar to the CO/Cu(111) system. In addition, our benchmark analysis of the correlations among the orbitals of CO and Cu metal using LC-DFT reasonably was in line with the experimentally observed adsorption site. The computation time was reasonable, and other numerical results were found to agree well with the experimental results and also with the theoretical results of other researchers. This suggests that the long-range Hartree-Fock exchange integral should be included to correctly predict the electronic nature of PBC systems.

Medienart:

E-Artikel

Erscheinungsjahr:

2020

Erschienen:

2020

Enthalten in:

Zur Gesamtaufnahme - volume:152

Enthalten in:

The Journal of chemical physics - 152(2020), 10 vom: 14. März, Seite 104105

Sprache:

Englisch

Beteiligte Personen:

Mishima, Kenji [VerfasserIn]
Kaneko, Masanori [VerfasserIn]
Song, Jong-Won [VerfasserIn]
Kawai, Hiroki [VerfasserIn]
Yamashita, Koichi [VerfasserIn]
Hirao, Kimihiko [VerfasserIn]

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Journal Article

Anmerkungen:

Date Revised 15.03.2020

published: Print

Citation Status PubMed-not-MEDLINE

doi:

10.1063/1.5141919

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

NLM307592197