Electronic structures of magnesium clusters
1993; Elsevier BV; Volume: 181; Issue: 6 Linguagem: Inglês
10.1016/0375-9601(93)91150-4
ISSN1873-2429
AutoresXin-Gao Gong, Q.Q. Zheng, Yizhen He,
Tópico(s)Magnesium Alloys: Properties and Applications
ResumoElectronic structures of magnesium clusters (up to 57 atoms) are studied by the spin-unrestricted density functional theory with a local density approximation. As the cluster size increases, more 3p electrons will be involved in the sp hybridization. The obtained energy gap, binding energy and electronic structure suggest that the convergence of Mg clusters toward the bulk bonding is slower than that of Be clusters.
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