Simulation of small positively charged MgO clusters and study of their electronic densities
β Scribed by C. Coudray; G. Blaise; M.J. Malliavin
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 226 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1434-6060
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π SIMILAR VOLUMES
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
The host Ga n ΓΎ 1 and doped Ga n Nb (n ΒΌ 1-9) clusters with several spin configurations have been systematically investigated by a relativistic density functional theory (DFT) with the generalized gradient approximation. The optimized equilibrium geometries tend to prefer the close-packed configurat