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Geometries, electronic and magnetic properties of hafnium clusters: A density functional calculation

✍ Scribed by Run-Ning Zhao; Ju-Guang Han; Liu-Si Sheng


Book ID
113937416
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
610 KB
Volume
520
Category
Article
ISSN
0040-6090

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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