Abstract In this study, potential energy surfaces (PESs), vibrational frequencies, and infrared (IR) spectra are calculated for NF 3 + using ab initio calculations for the first time. The calculations are based on UCCSD(T)/cc-pVTZ combined with vibrational configuration interaction (VCI). Based on an iterative algorithm, the surfaces (SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional (1D) and two-dimensional (2D) PESs are calculated after reaching a convergence threshold, we finally fit the smooth image of the potential energy surface. The PESs accurately account for the interaction between the different modes, with the mode q 6 symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF 3 + are calculated, which generates the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared (IR) spectra. Modal antisymmetric stretching v 5 and symmetric stretching v 6 exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.
Flower-like tungsten disulfide (WS 2 ) with a diameter of 5–10 μm is prepared by chemical vapor deposition (CVD). Scanning electron microscopy (SEM), energy dispersive spectrometer (EDS), Raman spectroscopy, and ultraviolet-visible (UV-vis) spectroscopy are used to characterize its morphological and optical properties, and its growth mechanism is discussed. The key factors for the formation of flower-like WS 2 are determined. Firstly, the cooling process causes the generation of nucleation dislocations, and then the “leaf” growth of flower-like WS 2 is achieved by increasing the temperature.
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