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Comparative study of density functional theory and conventionalab initiomethods: Electronic structure of Si2C cluster

✍ Scribed by V Subramanian; K Venkatesh; D Sivanesan; T Ramasami


Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1998
Tongue
English
Weight
291 KB
Volume
110
Category
Article
ISSN
0253-4134

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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