Ab Initio Study of Structural and Electronic Properties of (ZnO) _n “Magical” Nanoclusters n = (34, 60)

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• 作者：Rostyslav Bovhyra ; Dmytro Popovych ; Oleg Bovgyra…
• 关键词：Structure ; Electronic properties ; ZnO nanoclusters ; The density functional theory
• 刊名：Nanoscale Research Letters
• 出版年：2017
• 出版时间：December 2017
• 年：2017
• 卷：12
• 期：1
• 全文大小：1190KB
• 刊物主题：Nanotechnology; Nanotechnology and Microengineering; Nanoscale Science and Technology; Nanochemistry; Molecular Medicine;
• 出版者：Springer US
• ISSN：1556-276X
• 卷排序：12

文摘

Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO)_n (n = 34, 60) in different geometric configurations were conducted. For each cluster, an optimization (relaxation) of structure geometry was performed, and the basic properties of the band structure were investigated. It was established that for the (ZnO)₃₄ nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO)₆₀ nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO)₁₂ nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO)₁₂ clusters with common quadrangle edges.