Zhen-Yi Jiang

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To understand the relationship between the vibrational spectra and the geometry structure of 3-amino-2, 5-dichlorobenzoic acid (3A2, 5DBA) essentially, geometry optimizations and vibrational frequencies calculation of 3A2, 5DBA were performed at Hartree-Fock (HF) and Becke's three-parameter hybrid functional (B3) for the exchange part and the Lee-Yang-Parr(More)
Elastic properties of NaXH(4) (X = B, Al) have been studied by first-principles calculations using a projected augmented plane-wave approach. The calculated elastic constants compare favorably with experimental values. Our calculations show that the theoretically calculated elastic constants and bulk moduli have small values compared with those of typical(More)
The first theoretical exploration of superhalogen properties of polynuclear structures based on pseudohalogen ligand is reported here via a case study on eight triply-bridged [Mg2(CN)5](-) clusters. From our high-level ab initio results, all these clusters are superhalogens due to their high vertical electron detachment energies (VDE), of which the largest(More)
Vanadium oxide films were deposited at different substrate temperatures up to 400 degrees C by DC magnetron sputtering, and through the method of the X-ray diffraction, electron scanning microscopy, infrared and Raman spectra, the present paper studies the structure properties of those films, and through the method of spectrum measuring and fitting, this(More)
The structures, relative stabilities, vertical electron detachment energies, and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry density functional theory and ab initio study. Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atoms on(More)
In order to discuss the potential ecological risk of heavy metals of the typical dredged mud in Shanghai, the Hakanson potential ecological risks method was used to analyse and assess the potential ecological risks of heavy metals, including Hg, Cd, Cu, Pb, As,Cr and Zn in dredged mud from the following three areas-the dock apron of Huangpu River, the mouth(More)
The authors synthesized the core-shell nanoparticles of SiO2-coated SiO2:Tb3+ by using sol-gel method (SiO2:Tb3+ @SiO2), and studied the influence of core-shell ratio and preparation craftwork on its luminescence properties. The photograph of TEM and EDS showed that SiO2:Tb3+ were coated successfully by SiO2. The authors found that the samples of SiO2:Tb3+(More)
Various structural possibilities for Al(n)B(m) (n=1-7, m=1-2) neutral isomers were investigated using B3LYP6-311G(d) and CCSD(T)6-311G(d) methods. Our calculations predicted the existence of a number of previously unknown isomers. The B atom favors to locate over/inside of all clusters in this series. All structures of the Al(n)B (n=2-7) may be derived from(More)
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