Geometries, stabilities and electronic p
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Shi Shun-Ping; Cao Yi-Ping; Zhai Ai-Ping; Li Yang; Jin Xing-Xing
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Article
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2011
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Elsevier Science
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English
β 623 KB
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