Effects of sulfur substitutional impurities on (ZnO)n clusters (n=4–12) using density functional theory

Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

“…Excitation energies and absorption wavelengths were calculated using TDDFT, and for the emission wavelength, the excited-state geometry optimization was carried out with Hartree–Fock configuration interaction singles (HF/CIS). In the following year, they published a study about the effects of sulfur substitutional impurities on (ZnO) n clusters where n = 4–12 . They employed the B3LYP/LANL2DZ level of theory in their calculations.…”

Computational studies of the Ca12O12, Ti12O12, Fe12O12 and Zn12O12 nanocage clusters

“…In this way, a new type of ZnO structure (Zn 12 O 12 nanocage) has been extensively studied at theoretical level, where its spherical form is the most stable compared to other conformations [18][19][20][21]. On the other hand, the capacity of the Zn 12 O 12 to absorption different chemical species has been investigated: NO [22]; H atoms [23]; CO 2 [24]; H 2 S [25]; Cl 2 [6]; thiophene [26]; formic acid [27].…”

Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters

“…Dopants in simulations of ZnO clusters also include main group trivalent metals, 40 carbon, 49−52 nitrogen, 53,54 and sulfur. 52,55,56 Effects of the environment, including ligands or a surrounding matrix for example, have also been investigated. 57−60 However, none of these studies has addressed the problem of the effect of structural diversity on the calculated optical response by the material on doping.…”

“…Only one and two substitutions per cluster were investigated, and only Chen and Wang considered different cation permutations. Dopants in simulations of ZnO clusters also include main group trivalent metals, carbon, − nitrogen, , and sulfur. ,, Effects of the environment, including ligands or a surrounding matrix for example, have also been investigated. − However, none of these studies has addressed the problem of the effect of structural diversity on the calculated optical response by the material on doping. We will show that the interplay between the structure type (morphology) and dopant positions in the host determines the behavior of the cluster exposed to radiation in the UV/vis range.…”