DFT-Based Study of the Structure, Stability, and Spectral and Optical Properties of Gas-Phase NbMgn (n = 2-12) Clusters.

Gas-phase NbMgn (n = 2-12) clusters were fully searched by CALYPSO software, and then the low-energy isomers were further optimized and calculated under DFT. It is shown that the three lowest energy isomers of NbMgn (n = 3-12) at each size are grown from two seed structures, i.e., tetrahedral and pentahedral structures, and the transition size occurs at the NbMg8 cluster. Interestingly, the relative stability calculations of the NbMg8 cluster ground-state isomer stand out under the examination of several parameters' calculations. The charge-transfer properties of the clusters of the ground-state isomers of various sizes had been comprehensively investigated. In order to be able to provide data guidance for future experimental probing of these ground-state clusters, this work also predicted infrared and Raman spectra at the same level of theoretical calculations. The results show that the multipeak nature of the IR and Raman spectra predicts that it is difficult to distinguish them directly. Finally, the optical properties of these clusters were investigated by calculating the static linear, second-order nonlinear, and third-order nonlinear coefficients. Importantly and interestingly, the NbMg8 cluster was shown to have superior nonlinear optical characteristics to all other clusters; thus, it is a powerful candidate for a potentially ultrasensitive nonlinear optical response device for some special purpose.

Piezoelectric potential enhanced photocatalytic performance based on ZnO with different nanostructures.

In this paper, two novel nanostructures with ZnO nanowire and nanosheet arrays vertically growing on the FTO and Al foil have been synthesized by a hydrothermal method, which exhibit both the piezoelectric and photocatalytic properties. These nanostructures have typical wurtzite structures based on the XRD results. From the SEM results, the average diameter and length of nanowire have been measured to be about 150 nm and 4.5 µm, the thickness of ZnO nanosheet is about 50 nm and the width is about 5 µm. In the photocatalytic test, the photodegradation of RhB under 365 nm illumination for nanowire and nanosheet is about 25% and 37% in 80 min reaction. With stirring, the degradation rate is increased to 61% and 85%. Finally, the photocurrent test and finite element method were used to analyze the piezo-photodegradation mechanism.