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A Density Functional Study of the Structural and Electronic Properties of Silicon Monoxide Clusters

✍ Scribed by Hu, Shu-Xian; Yu, Jian-Guo; Zeng, Eddy Y.


Book ID
120312554
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
970 KB
Volume
114
Category
Article
ISSN
1089-5639

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Density functional study of structural a
✍ Sunder Veliah; Ravindra Pandey; Y.S. Li; John M. Newsam; Behnam Vessal πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 286 KB

The structural and electronic properties of neutral cube-like MgO clusters comprising of 8, 18, 32, 48 and 64 atoms have been studied using density functional theory. Geometry optimization of all these stoichiometric clusters was done with C2v symmetry. The binding energy and the nearest-neighbor se