Analyzing ZnO clusters through the density-functional theory

Abstract

The potential energy surface of Zn O clusters (n = 2, 4, 6, 8) has been explored by using a simulated annealing method. For n = 2, 4, and 6, the CCSD(T)/TZP method was used as the reference, and from here it is shown that the M06-2X/TZP method gives the lowest deviations over PBE, PBE0, B3LYP, M06, and MP2 methods. Thus, with the M06-2X method we predict isomers of Zn O clusters, which coincide with some isomers reported previously. By using the atoms in molecules analysis, possible contacts between Zn and O atoms were found for all structures studied in this article. The bond paths involved in several clusters suggest that Zn O clusters can be obtained from the zincite (ZnO crystal), such an observation was confirmed for clusters with n = 2 - 9,18 and 20. The structure with n = 23 was obtained by the procedure presented here, from crystal information, which could be important to confirm experimental data delivered for n = 18 and 23.

Interactions of (MY)6 (M = Zn, Cd; Y = O, S, Se) quantum dots with N-bases

“…Earlier work has demonstrated that the drum conformation (two hexagonal ring layers) represents the global minimum geometry of (MX) 6 [34,42,43]. Our own calculations confirm this preference, with some qualifications.…”

“…Other studies have been concerned chiefly with conformational analysis of various QDs [42,43]. Among various possible configurations of (ZnO) 6 , the Bdrum^(two parallel stacked six-membered rings) conformer is most stable.…”

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

“…Compared to Wurtzite-glucose with the effect of the Cu atom, Zn–O stretching peaks in Cu-Wurtzite-glucose ( 8 ) were detected at higher frequencies [ 55 , 59 ]. In the structure of the Rocksalt-glucose complex ( 9 ), it is seen that the cubic structure of the metal oxides (Zn 4 O 4 ) turns into an s-shaped structure [ 62 ]. However, in the Cu-Rocksalt-glucose complex ( 10 ), it is observed that the Cu–Zn 3 O 4 metal oxide cubic structure is not completely destroyed, but the O atom (Zn 2 O–H) in the cubic structure forms three bonds.…”

Study the electronic properties in a ZnO cluster with the substitution of Aluminum to form Al- ZnO

“…The development of the family of M06 hybrid functionals is important for a range of applications in materials science [24], based on the results of calculations of ZnO structures and structural analysis, it is applied to different methodologies where it is observed that it produces high accuracy. The way to know the correspondence of a three-dimensional structure is done by means of geometry optimization calculations to determine the minimum energy structure [25].…”