Bovhyra Rostyslav, Popovych Dmytro, Bovgyra Oleg, Serednytski Andrew
Pidstryhach Institute for Applied Problems of Mechanics and Mathematics NAS Ukraine, Naukova 3-B, Lviv, Ukraine.
Faculty of Physics, Ivan Franko National University of Lviv, Kyrylo and Mefodiy 8, Lviv, 79005, Ukraine.
Nanoscale Res Lett. 2017 Dec;12(1):76. doi: 10.1186/s11671-017-1848-8. Epub 2017 Jan 25.
Density functional theory studies of the structural and electronic properties of nanoclusters (ZnO) (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) nanoclusters, the most stable are fullerene-like hollow structures that satisfy the rule of six isolated quadrangles. For the (ZnO) nanoclusters, different types of isomers, including hollow structures and sodalite-like structures composed from (ZnO) nanoclusters, were investigated. It was determined that the most energetically favorable structure was sodalite-type structure composed of seven (ZnO) clusters with common quadrangle edges.
开展了密度泛函理论研究，以探究不同几何构型的纳米团簇(ZnO)ₙ（n = 34, 60）的结构和电子性质。对于每个团簇，进行了结构几何优化（弛豫），并研究了能带结构的基本性质。结果表明，对于(ZnO)ₙ纳米团簇，最稳定的是满足六个孤立四边形规则的类富勒烯空心结构。对于(ZnO)ₙ纳米团簇，研究了不同类型的异构体，包括空心结构和由(ZnO)ₙ纳米团簇组成的类方钠石结构。结果确定，能量上最有利的结构是由七个具有公共四边形边的(ZnO)团簇组成的方钠石型结构。
