Structures and stability of Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>C and Al<Subscript><Emphasis Type="Bold">7</Emphasis></Subscript>N clusters

We report results of the atomic and electronic structures of Al₇C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is found to be the one in which carbon atom occupies an interstitial position in Al₇ cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al₇C^- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al₇C^- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al₇N which has the same number of valence electrons as in Al₇C^- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al₇N)₂ to study interaction between magic clusters. Received 28 July 2001     

A simple electronic speckle shearing interferometer

A new speckle shearing interferometer with simple setup is proposed. The interferometer can be converted easily from a speckle referenced speckle pattern interferometer into a speckle shearing interferometer and vice versa. A beamsplitter and a mirror are used to generate the shear. The amount of shear can be adjusted by simply rotating the mirror. The costs involved are low and it is particularly useful for fast inspection in non-destructive testing of structural integrity. Both the theoretical studies of the method of measurement and the experimental results are presented.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Charge density study under high pressure

The experimental and analytical method of the high-pressure powder experiment at BL10XU, SPring-8, is described. There is no doubt that BL10XU must be one of the most appropriate beam lines for high pressure X-ray diffraction experiment taking advantage of third generation synchrotron source. As an example of the advanced charge density study under high pressure, the structural change of Cs₂Au₂Br₆ by applying pressure is studied by Rietveld/MEM analysis. It reveals that the structural change of Cs₂Au₂Br₆ by applying pressure occurs basically at electron level, such as valence state change and chemical bonding, which may be called the electronic phase transition.     

河南省城市居民消费结构比较研究

本文主要应用聚类分析方法 ,对河南省 17个地市级城市居民的消费结构进行了比较统计分析 ,从而得到了各城市居民消费结构的一些特点和规律 ,并进一步探讨了其消费结构、可支配收入与总消费支出之间的关系     

A comparative study on the interaction between tin(II) porphyrin and selected group 8B metals for potential application as reduction catalysts

We study the interaction between tin(II) porphyrin (SnPor) with platinum and non-precious Group 8B metals (iron, cobalt and nickel) by density functional theory and discuss the electronic properties of the resulting products. We also model the interaction of the resulting compounds with water where applicable. Our studies indicate that, SnPor-Ni possesses electronic properties similar to SnPor-Pt, suggesting that it may possess similar photocatalytic properties for reduction reactions, such as converting water to hydrogen gas.     

Structure and mechanical properties of Al/AlN multilayer with different AlN layer thickness

Nanometer scale Al/AlN multilayers have been prepared by dc magnetron sputtering technique with a columnar target. A set of Al/AlN multilayers with the Al layer thickness of 2.9 nm and the AlN layer thickness variation from 1.13 to 6.81 nm were determined. Low angle X-ray diffraction (LAXRD) was used to analyze the layered structure of multilayers. The phase structure of the coatings was investigated with grazing angle XRD (GAXRD). Mechanical properties of these multilayers were thoroughly studied using a nanoindentation and ball-on-disk micro-tribometer. It was found that the multilayer hardness and reduced modulus showed no strong dependence on the AlN layer thickness. Al2.9 nm/AlN1.13 nm multilayer had more excellent tribological properties than single layers and other proportion multilayers with a lowest friction coefficient of 0.15. And the tribological properties of all the multilayers are superior to the AlN single layer.     

High resolution electronic study of ONO, ONO and ONO: A rovibronic survey covering 11 800-14 380 cm

The 11 800-14 380 cm⁻¹ frequency range has been scanned for rotationally resolved rovibronic transitions in the A²B₂-X²A₁ electronic band system of the symmetric (C_2v) ¹⁶O¹⁴N¹⁶O and ¹⁸O¹⁴N¹⁸O isotopologues and in the corresponding electronic band system of the asymmetric (C_s) ¹⁸O¹⁴N¹⁶O isotopologue. The rotational analysis—reflecting minor differences in mass—in combination with symmetry induced spectral differences allows an identification of 68 ¹⁶O¹⁴N¹⁶O vibronic levels, 26 ¹⁸O¹⁴N¹⁸O vibronic levels and 51 ¹⁸O¹⁴N¹⁶O vibronic levels. The bands are recorded using near infrared fluorescence spectroscopy and a piezo valve based pulsed molecular beam expansion of premixed ¹⁸O₂ and ¹⁴N¹⁶O in Ar. The majority of the observed bands is rotationally assigned and can be identified as transitions starting from the vibrational ground state of one of the isotopologues. Numerous hot bands have also been identified. A comparison of the overall spectroscopic features of C_2v vs. C_s symmetric species provides qualitative information on symmetry dependence of vibronic couplings.     

Preparation and characterization of ZnO nanorods from NaOH solutions with assisted electrical field

ZnO naorods on ZnO-coated seed substrates were fabricated by solution chemical method from Zn(NO₃)₂/NaOH under assisted electrical field. The working mechanism of electrical field was analyzed and the factors affecting the rod growth such as potential, precursor concentration and growth temperature were elucidated. The structural and optical properties are characterized by SEM, TEM, XRD, HRTEM and UV-vis. The results indicated that the nanorods have wurtzite structure without electrical field and are primarily of zincite structure under electrical field; when the electrical field is 1.1-1.3 V, not only the elevation of ion diffusion and adsorption lower the crystallite/solution interfacial energy and then the crystal nucleation barrier by increasing charge intensity, but also the production of H⁺ through oxidation of OH⁻ increases properly the degree of solution supersaturation near the substrate, and thus lowers the activation energy. Both the two processes do favor to rod growth. With increasing precursor concentration in this system, the average diameter and length of ZnO nanorods increase, leading to decreasing of optical transmittance. The maximum rod growth rate at given concentration of Zn²⁺ occurs at a specific temperature.     

1-甲基环氧乙烷-1-丙炔醚的结构测定及其核磁图谱

以¹H-NMR谱和¹³C双自旋回波的APT脉冲序列测定文献中尚未曾发表的化合物HC≡C-CH₂-O-C^CH₃-_O-CH₂文中计算了峰强度与脉冲间隔时间的关系,讨论了各谱线的相位并区分出-CH₃、-CH₂、-CH和季碳。