Studies on heteronuclear diatomic molecular dissociation energies using algebraic energy method

The algebraic energy method (AEM) is applied to the study of molecular dissociation energy $D_e$ for 11 heteronuclear diatomic electronic states: $a^3\Sigma^+$ state of NaK, $X^2\Sigma^+$ state of XeBr, $X^2\Sigma^+$ state of HgI, $X^1\Sigma^+$ state of LiH, $A^3\Pi(1)$ state of ICl, $X^1\Sigma^+$ state of CsH, $A(^3\Pi_1)$ and $B0^+(^3\Pi)$ states of ClF, $2^1\Pi$ state of KRb, $X^1\Sigma^+$ state of CO, and $c^3\Sigma^+$ state of NaK molecule. The results show that the values of $D_e$ computed by using the AEM are satisfactorily accurate compared with experimental ones. The AEM can serve as an economic and useful tool to generate a reliable $D_e$ within an allowed experimental error for the electronic states whose molecular dissociation energies are unavailable from the existing literature.     

陶瓷材料疏水性能的研究进展

本文简述了疏水性表面的基本原理,分别从低表面能物质修饰和表面微细粗糙结构的构建两个方面,对疏水性陶瓷材料的制备技术和最新的成果进行了总结,介绍了其潜在的应用并对未来的研究方向作了展望.     

(XY)12(X=B,Al;Y=P)团簇的结构与稳定性

采用B3LYP／6031G*方法,对(XY)12(X=B,Al;Y=P)笼状团簇的同分异构体进行优化,筛选出能量最低的构型．讨论它们的几何构型、HOMO-LUMO能隙、生成焓、核独立化学位移(NICS)和自由能．得到(BP)12和(AlP)12团簇的最稳定构型均为具有Th对称性的四、六元环组成的笼,亚稳态结构中含有五元环。     

钛酸锶(SrTiO3)低温时的自发极化

对自由能取极小可得到一系列方程,原则上可以确定任意系统相变时的行为.在105K SrTiO3发生立方一四方的反铁畸变,考虑量子效应,从吉布斯自由能形式出发,计算了介电常数,并讨论低温时的居里一外斯行为.     

离子型钴铁氧体磁流体的稀土改性与机理研究

Rare earth composite cobalt ferrite ionic magnetic fluids were prepared by precipitation in the presence of Tri-sodium citrate. The sample phase, structure and particle sizes were determined by X-ray diffraction transmission and electron microscopy. It is clear that the particles appear as variously sized balls, Cobalt ferrite with sizes of 12-15 nm, Dysprosium cobalt ferrite and Yttrium cobalt ferrite with sizes of 6-8 nm. By adding rare earth ions, the average diameter of the magnetic nanoparticles was decreased. The decrease in diameter was explained using a micro-model of rare earth modification. The effect of rare earth ion modification on the saturation magnetization and magnetic induction of magnetic fluids was carried out using a Gouy magnetic balance and a spectrophotometer. The result shows that saturation magnetization and magnetic induction can be improved by adding Dy3+. By adding Y3+, magnetic induction was increased. However, the saturation magnetization then decreased. A theory of the mechanism of rare earth ion modification is discussed in detail.     

精确计算化学键解离能的ONIOM-G3B3方法及其在抗氧化剂研究中的应用

通过对179个有机化合物C—H, N—H, O—H键离解能的理论计算, 系统评估了高精度组合从头算方法(ONIOM-G3B3)和密度泛函理论方法(B3LYP)在预测键离解能上的可靠性. 研究发现ONIOM-G3B3方法可以准确预测各类有机化合物的键解离能, 精度达到5.9 kJ/mol. 运用ONIOM-G3B3方法成功预测了两类重要的天然抗氧化剂维生素E族和茶多酚族的键解离能, 并进一步讨论了抗氧化活性、自由基清除机理及其构效关系.     

高比能LiFePO_4的制备及性能研究

应用液相沉淀法-固相烧结法制备高密度的LiFePO4/C及纯相LiFePO4.X射线衍射、扫描电镜、傅立叶红外光谱仪、电化学性能测试表明:该样品具有单一的橄榄石结构和3.4 V左右的放电平台,掺碳的LiFe-PO4具有更优良的性能,粒度较小粒径分布均匀,振实密度达1.46 g/cm3,0.1C首次放电比容量为144.6mAh/g,循环20次后容量保持率为93.2%,1C倍率首次放电比容量为133.5 mAh/g,循环20次后容量下降8.76%.     

纯金属中电子能损效应的实验研究

简要评述了快重离子辐照在纯金属中引起的电子能损效应的实验研究结果 ,特别是强电子能损在金属中引起的辐照缺陷的部分退火、新缺陷的产生 .离子潜径迹的形成和辐照相变等. As swift heavy ions are available for irradiation damage study, it has been tried to evidence whether electronic energy loss might play a role in the damage processes of metallic targets. Experimental investigations showed that, as increase of electronic energy loss, large amount of electronic energy loss can result in radiation annealing of part of defects produced by elastic collisions, defect creation, latent track formation, as well as phase transition, and so on. Pure metals...     

快重离子引起的塑性形变现象

非晶材料在快重离子轰击下显示了奇异的各向异性的塑性形变 ,这是电子能损所引起的宏观可见的剧烈的原子重排 .这个效应不能发生在具有晶态结构的材料中 ,但发生于所有的非晶材料中 .这一宏观现象隐含了寻找原子尺度上电子激发转换成原子位移的潜在线索 ,因而受到广泛的关注 .在回顾了现象发现的历史之后 ,综述了离子束引起的塑性形变的基本规律、最新结果、实验方法和技术新的进展 ,最后讨论了相关的物理机制和唯象模型. A very peculiar effect occurring when an amorphous material is irradiated with swift heavy ion is the giant plastic deformation phenomenon discovered in the eighties by Klaumunzer[DD(-8/9]¨ It is macroscopically visible atomic rearrangements induced by electronic energy loss. This effect occurs only in truly amorphous solids and can not occur in a crystalline material. This phenomenon gives rise to a wide ranging and lasting research in the field of the interaction of swift heavy...     

Spectral Energy Density in a Kerr Nonlinear Blackbody

In a Kerr nonlinear blackbody, bare photons with opposite wave vectors and helicities are bound into pairsand unpaired photons are transformed into a new kind of quasiparticle, the nonpolariton. The nonpolariton system constitutes free thermal radiation in the blackbody. The present paper investigates the spectral energy density of the thermal radiation. It is found that the spectral energy density of a Kerr nonlinear blackbody is larger than that of a normal blackbody.