Density-functional study of small neutral and cationic bismuth clusters Bin and Bin+(n=2–24)
作者： H. K. Yuan , H. Chen , A. L. Kuang , Y. Miao , Z. H. Xiong
DOI: 10.1063/1.2837460
关键词:
摘要: Density-functional theory with scalar-relativistic pseudopotential and a generalized gradient correction is used to calculate the neutral cationic Bin clusters (2⩽n⩽24), aim elucidate their structural evolution, relative stability, magnetic property. The structures of Bi are found be similar that other group-V elemental clusters, extensively studied sizes n=4 8 having tetrahedron wedgelike structure, respectively. Generally, larger consist combination several stable units Bi4, Bi6, Bi8, they have tendency form an amorphous structure increase cluster sizes. curves second order energy difference exhibit strong odd-even alternations for both indicating even-atom (odd-atom) relatively in (cationic clusters). calculated moments 1μB odd-atom zero clusters. We propose that...
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