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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)nclusters

✍ Scribed by GuiXian Ge; Qun Jing; YouHua Luo

Book ID
107363332
Publisher
Science in China Press (SCP)
Year
2009
Tongue
English
Weight
711 KB
Volume
52
Category
Article
ISSN
1672-1799

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Density functional study of structural and electronic properties of cube-like MgO clusters
✍ 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