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Comparisons of the Functional and Basis Set Combinations for Silicon Oxide Clusters: A Density Functional Theory Study
Author(s) -
Byun HoGyun,
Kim Inhyun,
Kwon HyoShik,
Bae GyunTack
Publication year - 2017
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.11288
Subject(s) - basis set , density functional theory , basis (linear algebra) , cluster (spacecraft) , silicon , oxide , materials science , silicon oxide , computational chemistry , bond length , molecular physics , chemical physics , chemistry , crystallography , mathematics , geometry , crystal structure , computer science , optoelectronics , silicon nitride , metallurgy , programming language
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 SiO bond lengths and SiOSi 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.

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