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Density-functional theory study of structures, stabilities, and electronic properties of the Cu2-doped silicon clusters: Comparison with pure silicon clusters

✍ Scribed by Shao, Peng; Kuang, Xiao-Yu; Ding, Li-Ping; Zhong, Ming-Min; Wang, Zhen-hua


Book ID
121685752
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
787 KB
Volume
407
Category
Article
ISSN
0921-4526

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Geometries, stabilities and electronic p
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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