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

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ID: 101665
2020
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Abstract
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.
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mishima2020applicationthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Mishima, Kenji;Kaneko, Masanori;Song, Jong-Won;Kawai, Hiroki;Yamashita, Koichi;Hirao, Kimihiko;
Journal The Journal of Chemical Physics
Year 2020
DOI
10.1063/1.5141919
URL
Keywords
Density functional theory hartree-fock self-consistent field theory

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