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KMID : 1059520160600040239
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Journal of the Korean Chemical Society
2016 Volume.60 No. 4 p.239 ~ p.244
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Theoretical Studies of the Structures and Electronic Properties of CumSiOm+1 Clusters (m = 0 - 7)
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Na Ho-Hyun
Nam Seong-Hyun
Lee Gi-Yun
Jang Ye-Seul
Yoon Duck-Young
Bae Gyun-Tack
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Abstract
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We investigated the structures and electronic properties of CumSiOm+1 clusters with m = 0 - 7. For these clusters, we replaced a Cu atom in the copper oxide clusters with a Si atom. The B3LYP functional and LANL2DZ basis set were used for optimization of the molecular structures of all neutral and charged clusters. The bond distances, bond angles, and Mulliken charges were calculated to study the structural properties. In addition, in order to understand the electronic properties, we examined the ionization energies, electronic affinities, and second differences in energies.
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KEYWORD
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Copper oxide cluster, Silicon oxide cluster, Density functional theory, Particulate matter
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