Effect of impurities on the electronic and magnetic properties of zinc oxide nanostructures

Optoelectronic properties of passivated and solvated (ZnO) 6 nanocluster – A DFT/TD-DFT study

“…It is observed that increments of the cluster molecules on the NCs did not alter the bond lengths of uncapped (ZnO) 6 NC. The (ZnO) 6 NC formed as a wurtzite structure, where the ZneO bonds from the hexagonal ring which is in agreement with the results of Mendez et al [39]. The bond angles (ZneO(3)-Zn), (OeZn(3)-O) differ around 5e6⁰ and 15e16⁰ between Zn and O atoms of the all (ZnO) 6 single ligand capped NCs [see Fig.…”

“…Geometry of (a) ammonia, methanol, methylamine and pyridine passivated (ZnO) 6 nanoclusters; (b) 1 to 6 ammonia molecules were capped with the Zinc atom of the (ZnO) 6 NC structure. The unrelaxed systems of (ZnO) 6 were constructed from the ZnO wurtzite crystal and it has been used as starting geometry in our calculations of the relaxed systems [39]. The optimal structures were obtained using the framework of density functional theory.…”

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.…”

“…Recently, timedependent density functional theory (TD-DFT) calculations of (ZnO) 6 nanostructures indicated that substituting O atoms with other chalcogens such as Se or Te atoms offered promise, specifically in biological application [33]. Carbon and sulphur impurities in the (ZnO) 6 structure intensely modulated magnetic properties of this QD and widened its highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap [34].…”

Reactive adsorption of hydrogen sulfide by promoted sorbents Cu‐ZnO/SiO2: active sites by experiment and simulation

“…We have chosen the quantum chemical slab model Zn 37 O 37 to simulate the ZnO/SiO 2 desulfurization sorbents. The size of the ZnO slab is chosen to be similar in size to the one in the previously reported calculations . The other limit on the size of the ZnO slab is the time to complete the required calculations (see Experimental).…”