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• W2765202502 abstract "In this study, we evaluate three functionals ( B3LYP , PBE , and M06 ) and 29 basis sets to find a suitable model to calculate silicon oxide clusters using density functional theory. The experimental values of electron affinities and vertical detachment energies of SiO 2 and Si 2 O 4 clusters were compared with the calculated ones using combinations of the three functionals and 29 basis sets. The calculated SiO bond lengths and SiOSi angles of Si 2 O 7 cluster were also compared with the experimental values. Our conclusion is that the PBE / DGDZVP model is the best for calculating the structural and electronic properties of silicon oxide clusters." @default.
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• W2765202502 date "2017-10-17" @default.
• W2765202502 modified "2023-10-16" @default.
• W2765202502 title "Comparisons of the Functional and Basis Set Combinations for Silicon Oxide Clusters: A Density Functional Theory Study" @default.
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• W2765202502 doi "https://doi.org/10.1002/bkcs.11288" @default.
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