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Global geometry optimization of small silicon clusters at the level of density functional theory

✍ Scribed by Bernd Hartke


Book ID
105887105
Publisher
Springer
Year
1998
Tongue
English
Weight
190 KB
Volume
99
Category
Article
ISSN
1432-2234

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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