First-principles analysis of a molecular piezoelectric -nitroaniline.

The piezoelectric and elastic properties of a molecular piezoelectric -nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO. A molecular-level insight into the piezoelectric properties of mNA is provided.

A terahertz study of taurine: Dispersion correction and mode couplings.

The low-frequency characteristics of polycrystalline taurine were studied experimentally by terahertz (THz) absorption spectroscopy and theoretically by ab initio density-functional simulations. Full optimizations with semi-empirical dispersion correction were performed in spectral computations and vibrational mode assignments. For comparison, partial optimizations with pure density functional theory were conducted in parallel.

Experimental and Theoretical Study on Terahertz Spectra for Regenerated Cellulose.

In this work, regenerated cellulose films were prepared with an iced dissolution method, while the physical morphologies and crystal types of the products were systematically characterized with scanning electron microscope (SEM), Fourier transform infrared(FTIR), while X-Ray Diffraction (XRD). The results demonstrate that the as-prepared continuous and uniform films are indeed cellulose Ⅱ, whose morphology and crystal type are significantly different from those of the degreased cotton. Moreover, Terahertz time domain system (THz-TDS) and FTIR were employed to measure the THz spectra of the regenerated cellulose films.