Premium
Computational Study of Cage Like (ZnO) 12 Cluster Using Hybrid and Hybrid Meta Functionals
Author(s) -
FloresHidalgo Manuel Alberto,
GlossmanMitnik Daniel,
Galvan D. H.,
BarrazaJimenez Diana
Publication year - 2013
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201200439
Subject(s) - nanoclusters , hybrid functional , basis (linear algebra) , density functional theory , chemistry , cluster (spacecraft) , sodalite , cage , nanostructure , ground state , coupled cluster , topology (electrical circuits) , computational chemistry , nanotechnology , chemical physics , molecule , materials science , physics , mathematics , atomic physics , computer science , geometry , combinatorics , biochemistry , zeolite , organic chemistry , programming language , catalysis
Density Functional Theory employing hybrid and M06 functionals in combination with three different basis sets is used to calculate the ground state of a cage like (ZnO) 12 nanocluster which has been consistently reported as the more stable cluster for its particular size. B3LYP and B3PW91 hybrid functionals combined with 6‐31+G*, Lanl2dz and SDD basis sets are employed to treat the ZnO molecular system. Alternatively, three M06 functionals in combination with three basis sets are employed in the nanostructure calculations. Results obtained by treating ZnO sodalite cage nanocluster with M06 functionals demonstrated comparable quality to results obtained with hybrid functionals. Within this study, efficient theoretical DFT methods with the widely known hybrid and the recently created M06 meta‐hybrid functionals are employed to study nanostructured ZnO. Our resulting parameters provide a fresh approach performance wise on the different theoretical methods to treat transition metal nanostructures, particularly, ZnO nanoclusters geometry and electronic structure.