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     

Theory of high temperature superconductivity in YBa2Cu3O7_δ

A theory of high temperature superconductivity in YBa₂Cu₃O₇__δ compound has been developed on the basis of the momentum pairing of electrons through the relativistic Darwin interaction. The transport behaviour of electrons is explained in terms of a mechanism of correlated electron transfer arising from the electron-phonon coupling. A model Hamiltonian has been developed to describe the superconducting properties of the system. This gives an energy gap which is higher than the BCS value. Attempts have been made to explain the absence of isotope effect, the linear dependence of specific heat, the presence of larger temperature-independent paramagnetism in the normal phase and the softening of some of the optic phonon modes observed in this system.     

Electrical conduction and dielectric properties of vanadium phosphate glasses doped with lithium

AC conductivity and dielectric studies on vanadium phosphate glasses doped with lithium have been carried out in the frequency range 0.2-100 kHz and temperature range 290-493 K. The frequency dependence of the conductivity at higher frequencies in glasses obeys a power relationship, σ_ac=Aω^s. The obtained values of the power s lie in the range 0.5≤s≤1 for both undoped and doped with low lithium content which confirms the electron hopping between V⁴⁺ and V⁵⁺ ions. For doped glasses with high lithium content, the values of s≤0.5 which confirm the domination of ionic conductivity. The study of frequency dependence of both dielectric constant and dielectric loss showed a decrease with increasing frequency while they increase with increasing temperature. The results have been explained on the basis of frequency assistance of electron hopping besides the ionic polarization of the glasses. The bulk conductivity increases with increasing temperature whereas decreases with increasing lithium content which means a reduction of the V⁵⁺.     

不同重力环境下辐射加热材料表面着火特性分析

研究外界辐射加热下，不同重力环境中热薄燃料的着火特性．探讨了重力、环境氧浓度、环境压力及外界辐射强度对着火的影响．结果表明，随着重力的变化，存在不同的着火机制．在微重力和在高的环境氧浓度中，材料的着火延迟时间变短．压力减小，着火延迟时间增大．随着辐射强度的增大，着火延迟时间变小．     

Mass transport in metals under intensive impulse reactions

An unusually high mobility of atoms under intensive impulse reactions is explained by the behavior of point defects at the shock wave front. It is shown that either a shock wave front or moving dislocations can capture the interstitials, or they can be thermally activated in the direction of the shock wave propagation.     

用于白光LED的高亮度蓝白色荧光粉Ca2SiO3Cl2：Eu2+的发光性质

采用固相法在较低温度下合成了Eu²⁺激活的Ca₂SiO₃Cl₂高亮度蓝白色发光材料,并对其发光性质进行了研究。其发射光谱由两个谱带组成,峰值分别位于420,498nm处,归结为Ca₂SiO₃Cl₂晶体中占据两种不同Ca²⁺格位的Eu²⁺离子的5d→4f跃迁发射。改变Eu²⁺浓度,可以使样品的发光在蓝白色和绿白色之间变化。当Eu²⁺浓度为0.005mol^-1时,样品呈现很亮的蓝白色发光。两个发射峰的激发光谱均分布在250~410nm的波长范围内,峰值分别位于333,369nm处。Ca₂SiO₃Cl₂:Eu²⁺可被InGaN管芯产生的近紫外辐射有效激发,是一种性能良好的白光LED用单一基质蓝白色荧光粉。     

Ⅴ型三能级原子与双模奇偶纠缠相干光场相互作用系统的光子统计性质

本文采用求解Schroedinger方程和数值计算方法，研究了Ⅴ-型三能级原子与双模奇偶纠缠相干光场相互作用系统的光子统计性质，结果表明：此性质与双模奇偶纠缠相干光场的纠缠程度、失谐量、原子的初态以及双模光的平均光子数相关联．     

水反常热膨胀特性的简易实验

通过改变带细玻璃管的烧瓶中水的温度导致水位变化来粗略演示水的收缩情况.为较准确测定水最大密度时的温度,将2个温度计放在水下较浅处和较深处,分别测量当温度经由4℃升高时和由4℃降低时两温度计的示数,进而验证水的反常热膨胀特性.     

O在Au(111)表面吸附的密度泛函理论研究

应用密度泛函理论，本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度，给出了覆盖度从0.11ML到1.0ML的范围内，O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位，O在fcc洞位的吸附能对覆盖度比较敏感，其值随着覆盖度的增加而减小；O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系，原因是Au表面电子向O偏移，形成表面偶极子；O—Au的相互作用形成成键态和反键态，且反键态都被占据，造成O—Au键很弱，O吸附能较小. 关键词： 表面吸附 Au(111)表面 密度泛函理论 电子特性     

Growth studies of m-GaN layers on LiAlO2 by MOCVD

This paper reports that the m-plane GaN layer is grown on （200）-plane LiAlO2 substrate by metal-organic chemical wpour deposition （MOCVD） method. Tetragonal-shaped crystallites appear at the smooth surface. Raman measurement illuminates the compressive stress in the layer which is released with increasing the layer＇s thickness. The high transmittance （80%）, sharp band edge and excitonic absorption peak show that the GaN layer has good optical quality. The donor acceptor pair emission peak located at -3.41 eV with full-width at half maximum of 120 meV and no yellow peaks in the photoluminescence spectra partially show that no Li incorporated into GaN layer from the LiAlO2 substrate.