Theoretical Studies of the Structures and Electronic Properties of CumSiOm+1 Clusters (m = 0 - 7) 


Vol. 60,  No. 4, pp. 239-244, Aug.  2016
10.5012/jkcs.2016.60.4.239


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  Abstract

안정된 구조로 알려진 산화구리 클러스터(CunOn, n = 1 - 8)를 이용하여 구리 원자를 규소 원자로 치환하여 CmSim+1 (m = 0 - 7)의 안정된 구조를 최적화하였다. B3LYP/LANL2DZ의 이론수준에서 계산하였으며 중성과 하전된 안정된 구조를 계 산하였다. 구리원자를 규소 원자로 치환으로 인한 구조적 변화를 위해 결합길이, 결합각, 그리고 Mulliken 전하를 계산하였 다. 클러스터의 상대적 안정성을 구하기 위해 second differences in energy를 계산하였고 전기적 특성을 연구하기 위해 이온화 에너지와 전자친화도 계산을 수행하였다. We investigated the structures and electronic properties of CmSim+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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  Cite this article

[IEEE Style]

H. H. Na, S. H. Nam, G. Y. Lee, Y. S. Jang, D. Y. Yoon, G. T. Bae, "Theoretical Studies of the Structures and Electronic Properties of CumSiOm+1 Clusters (m = 0 - 7)," Journal of the Korean Chemical Society, vol. 60, no. 4, pp. 239-244, 2016. DOI: 10.5012/jkcs.2016.60.4.239.

[ACM Style]

Ho Hyun Na, Seong Hyun Nam, Gi Yun Lee, Ye Seul Jang, Duck Young Yoon, and Gyun Tack Bae. 2016. Theoretical Studies of the Structures and Electronic Properties of CumSiOm+1 Clusters (m = 0 - 7). Journal of the Korean Chemical Society, 60, 4, (2016), 239-244. DOI: 10.5012/jkcs.2016.60.4.239.

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530