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

Abstract

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.

Influence of back donation effects on the structure of ZnO nanoclusters

“…The cluster (ZnO) 3 @(ZnO) 33 we use presently is wurtzite-type and asymmetrical. It was found in our preliminary computations that this cluster is energetically very close to the global minimum cluster proposed recently 29 . There is; however, a complication which we discovered during our research related to the fact that the cluster we used can also relax into a rock salt cubic phase.…”

“…Many global minima have been previously proposed for (ZnO) 34 and in the earliest studies it was predicted to have a core‐shell (ZnO) 6 @(ZnO) 28 geometry 26 . Later studies predicted it to have a BN‐fullerene shape 27,28 while it was predicted to be an oblate wurtzite in a recent study 29 . It is likely that these discrepancies are related to the choice of DFT functional and basis set.…”

Effect of in, ga and al heavy doping on electronic structure of zno: first principle calculation

“…Першопринципнi розрахунки проведено в межах теорiї функцiонала електронної густини (DFT), яку успiшно застосовували для дослiдження електронної структури нанодротикiв [19], нанострiчок [20], нанотрубок [21] i нанокластерiв ZnO [22,23], використовуючи програмний пакет PWscf (Quantum-Espresso) [24].…”

The Influence of Surface Doping on Adsorption Ability of Nanopowder Metal Oxides for Gas Sensors

“…The adsorption of oxidative and reductive gases on the surface of nanopowders leads to a change in the charge density on the surface and a shift of the Fermi level. This induces a change in the electron distribution in the nanomaterial [5][6][7]. The ZnO surface has a high adsorption ability and reactivity [8] due to its developed intrinsic defect structure.…”