First-principles study of fundamental properties and electronic structure of alloys

We have performed first-principles calculations using full-potential augmented-plane-wave method to investigate the fundamental properties of the Cd_1–xZn_xTe alloys. The composition dependence of the lattice constant and the bulk modulus have been estimated from total energy calculations. By means of the analytical fitting the band structures in the vicinity of the Brillouin center a complete set of effective electron- and hole-masses have also been derived. In order to further understand the effects of the chemical bonding on the above macroscopic properties we then studied the relaxation behaviors and the changes of the electronic states upon alloying for x=0.25 system. The results presented here yield a general understanding of the fundamental properties for the Cd_1–xZn_xTe crystals studies.     

类椭球氧化锌纳米结构的制备与表征

"用普通氧化锌晶须作为原材料, 采用高压釜腐蚀法和高温(600 ℃)裂解结合的方法合成纳米棒构成的氧化锌类椭球结构．XRD、SEM和TEM结果表明这种类椭球结构是单晶的,纳米棒取向一致,自组装生长而成．"     

Selective adsorption behaviors of guest molecules COR in the hexamer host networks at liquid/solid interface

Here,the selective adsorption behaviors of guest molecule COR in two hexamer host grids were investigated by means of scanning tunnelling microscope(STM).The assembled structures of small functional organic molecules TTBTA and TATBA were thermodynamically stable.Interestingly,the introduction of the guest molecule COR destroyed the original hexamer structure of TTBTA and combined with it to form a new triangular host-guest system.Different from TTBTA,the introduction of the guest molecule COR did not affect the six-membered ring structure of TATBA.Furthermore,the co-assembly structure of TTBTA/TATBA/COR was established and the guest molecule COR showed preferential adsorption to the TATBA host grid.Density functional theory(DFT) calculations had been performed to disclose the mechanism of the involved assemblies.     

Determination of Trace Elements in Marine Cetaceans by ICP-MS and Health Risk AssessmentSCIEI北大核心CSCD

The liver, kidney and muscle samples from seven cetaceans were digested by microwave digestion, and trace elements amounts of V, Cd, Cu, Zn, As, Cr, Ni, Mn, Se, Hg and Pb were determined by inductively coupled plasma mass spectrometry (ICP-MS), and the health risk assessment for Zn, Cu, Cd, Hg, Se in the liver was conducted. The results of international lobster hepatopancreas standard (TORT-2) showed acceptable agreement with the certified values, and the relative standard deviation (RSD) of eleven kinds of trace elements were less than 3.54%, showing that the method is suitable for the determination of trace elements in cetaceans. The experimental results indicated that different tissues and organs of the dolphins had different trace elements, presenting the tissue specificity. There is a certain inter-species difference among different dolphins about the bioaccumulation ability of the trace elements. The distribution of trace elements in whales presented a certain regularity: the contents of most elements in liver, kidney were much higher than the contents of muscle tissues, Cu, Mn, Hg, Se, and Zn exhibit the higher concentrations in liver, while Cd was mainly accumulated in kidney. And according to the health risk assessment in liver, the exceeding standardrate of selenium and copper in seven kinds of whales was 100%, suggesting that these whales were suffering the contamination of trace elements. The experimental results is instructive to the study of trace elements in cetaceans, while this is the first report for the concentrations in organs of Striped dolphin, Bottlenose dolphin, Fraser's Dolphin and Risso's dolphin in China, it may provide us valuable data for the conservation of cetaceans.     

Characteristics of Friedel pairs and diffraction contrast tomography with non‐perpendicular rotation axis

The characteristics of Friedel pairs in diffraction contrast tomography (DCT) are studied in the condition that the rotation axis of the sample is not exactly perpendicular to the incident X‐ray direction. For the rotation axis approximately aligned along the vertical direction, the Friedel pairs close to the horizontal plane are insensitive to the non‐perpendicularity of the rotation axis, and can be used to refine the sample‐to‐detector distance and X‐ray energy, while the Friedel pairs close to the vertical direction are sensitive to the non‐perpendicularity of the rotation axis, and can be used to determine the rotation axis orientation. The correct matching proportion of Friedel pairs decreases with increasing non‐perpendicularity of the rotation axis. A method of data processing considering rotation axis misalignment is proposed, which significantly increases the correct matching and indexing proportions of the diffraction spots. A pure aluminium polycrystalline sample is investigated using DCT at beamline 4W1A of Beijing Synchrotron Radiation Facility. Based on the analysis of Friedel pairs, the sample‐to‐detector distance and X‐ray energy are refined to be 8.67 mm and 20.04 keV, respectively. The non‐perpendicular angle of the rotation axis is calculated to be 0.10°. With these refined geometric parameters, the matching proportion of the spatial position of diffraction spots is 90.62%. Three‐dimensional reconstruction of the sample with 13 grains is realised using the algebraic reconstruction technique. It is demonstrated that the precise correction of the orientation of the sample rotation axis is effective in DCT suffering from rotation axis misalignment, and the higher accuracy in determining the rotation axis is expected to improve the reconstruction precision of grains.