Analyzing ZnO clusters through the density-functional theory

作者：Zaragoza Irineo Pedro; Soriano Agueda Luis Antonio; Hernandez Esparza Raymundo; Vargas Rubicelia; Garza Jorge^*

来源：Journal of Molecular Modeling, 2018, 24(7): 164.

DOI：10.1007/s00894-018-3691-y

• ZnO clusters
• DFT
• Exchange-correlation functionals
• Simulated annealing

The potential energy surface of Zn (n) O (n) 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 (n) O (n) 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 (n) O (n) 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.

• 出版日期2018-7