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A density functional theory–based study of the electronic structures and properties of cage like metal doped silicon clusters

✍ Scribed by Bandyopadhyay, Debashis


Book ID
121838204
Publisher
American Institute of Physics
Year
2008
Tongue
English
Weight
529 KB
Volume
104
Category
Article
ISSN
0021-8979

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The host Ga n þ 1 and doped Ga n Nb (n ¼ 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