Photogreying of TiO<Subscript>2</Subscript> nanoparticles

Photogreying, the change in brightness on UV irradiation in the absence of oxygen, of TiO₂ nanoparticulate dispersions is shown to depend on the nature of the liquid, consistent with a surface reaction. Measurements on a series of TiO₂ particles (mainly 75×10 nm) dispersed in, e.g., alkyl benzoate correlate well with those on the same TiO₂’s dispersed in a second liquid (e.g. propan-2-ol). Photogreying in propan-2-ol is paralleled by photocatalytic-oxidation activity, indicating a common origin – UV-generation of charge carriers. Further, photogreying parallels Ti³⁺ formation. Hence, although appearance and the visible spectra of photogreyed particles both differ from those of Ti³⁺ in ≤10 nm colloidal TiO₂, we suggest that photogreying is caused by capture of UV excited electrons to form Ti³⁺. Surface treatment reduces photogreying, and we speculate that differences between uncoated samples reflect differences in the number of potentially reducible Ti’s.     

SiO2分子的基态(X1A1)结构与分析势能函数

应用群论及原子分子反应静力学方法推导了SiO2分子的电子态及其离解极限,采用B3P86方法,在6-311G**水平上,优化出SiO2基态分子稳定构型为单重态的C2V构型,其平衡核间距Re=RSi-O=0.1587 nm,∠OSiO=111.2°,能量为-440.4392 a.u..同时计算出基态的简正振动频率:对称伸缩振动频率v(B2)=945.4cm-1,弯曲振动频率v(A1)=273.5 cm-1和反对称伸缩振动频率v(A1)=1362.9cm-1.在此基础上,使用多体项展式理论方法,导出了基态SiO2分子的全空间解析势能函数,该势能函数准确再现了SiO2(C2V)平衡结构.     

类镍等电子系列离子M1,M2,E2禁戒跃迁特性的理论研究

利用基于全相对论框架下的多组态Dirac-Fock理论方法发展起来的程序包GRASP92和新发展的处理辐射跃迁过程的程序REOS99,计算了类镍等电子系列离子(Z=45-95)的基组态3s23p63d10 1S0以及低激发组态3s23p63d94l,3s23p53d104l和3s3p63d104 l(l=s,p,d,f)的能级及其向基态的M1,M2,E2禁戒跃迁概率.通过分析高离化类镍离子在特定的原子序数范围内由于存在能级交叉而产生的强组态相互作用,解释了高离化类镍离子禁戒跃迁概率的反常变化现象,探讨了禁戒跃迁概率受强组态相互作用影响而变化的一般规律.     

Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d structure, a distorted icosahedron, due to the Jahn-Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Nil3 clusters.     

基于微极性弹性力学的碳纳米管中波的传播特性

基于微极性弹性理论推导出的碳纳米管的应力-应变关系，使用哈密顿原理建立了碳纳米管的动力学微分方程. 通过求动力学微分方程的波动解，获得碳纳米管中波的频率与波数的关系即弥散关系，另外还得到了波的群速度和特征波面. 对所得结果进行了讨论. 关键词： 微极性弹性力学 碳纳米管 群速度 特征波面     

直接扣除法测量半导体光放大器频率响应

在光电子器件散射参量定义的基础上建立了基于直接扣除法的半导体光放大器频率响应测量系统,测量中通过扣除激光器和探测器系统的频率响应,得到放大器固有的频率响应。对InGaAsP体材料行波腔半导体光放大器样品进行了测量,得到了放大器在不同注入光功率和不同偏置电流下的频率响应曲线。这些曲线很好地反应了半导体光放大器的增益饱和和噪声特性,进一步分析发现半导体光放大器对低频调制信号的放大能力弱于对高频信号的放大能力,分析认为其原因在于半导体光放大器的载流子寿命有限导致低频信号长时间消耗载流子时,载流子数量无法及时恢复,从而使得增益降低。     

原位氧化Zn3N2制备P型ZnO薄膜的性能研究

采用射频反应溅射法在玻璃衬底上制备Zn3N2薄膜,然后向真空室中通入纯氧气进行热氧化制备ZnO薄膜.利用X射线衍射、扫描电子显微镜、霍尔效应测量、透射光谱和光致发光光谱等表征技术,研究了氧化温度和氧化时间对ZnO薄膜的结晶质量、电学性质和光学性能的影响.研究结果显示,450℃下氧化2h后的样品中除含有ZnO外,还有Zn3N2成分,500℃下氧化2h可以制备出电阻率为0.7Ωcm,空穴载流子浓度为1017cm-3,空穴迁移率为0.9cm2/Vs的具有c轴择优取向的p型ZnO薄膜.此时的ZnO薄膜具有良好的光学特性,紫外可见光范围内透过率为85%,处于紫外区域的激子复合产生的发光峰很强,且半高宽较窄,而处于可见光部分来自于深能级发射的绿色发光峰很弱.这种工艺制备的ZnO薄膜质量较好,有利于实现在短波长光电器件方面的应用.     

Characteristics of cobalt-based alloy coating on tool steel prepared by powder feeding laser cladding

Co-based alloy coating was deposited on tool steel by powder feeding laser cladding. Sections of such coatings were examined to reveal their microstructures and phases using scanning electron microscope (SEM) and X-ray diffractometer (XRD). The results showed that the prime phase (γ-Co dendrite) and other phases, including Cr₂₃C₆, Co₇W₆, and CrNi existed in the coatings. Some different solidification morphologies, such as planar (at the interface), cellular and dendrite formed, varying from the interface to the surface. Fine microstructures of γ-Co dendrite and lamellar eutectic in dendritical regions strengthened the coatings. Besides, the effects of aged treatment on the microstructure and microhardness of the surface coating were studied. Aged treatment led to the precipitations of some carbide particles (Cr₇C₃ and Co₃C) and boride particles (Co₄B) from the cladded coating, causing an increase in microhardness in the laser-cladded coating.     

Solitons in relativistic laser-plasma interactions

Single or/and multipeak solitons in plasma under relativistic electromagnetic field are reviewed. The incident electromagnetic field is allowed to have a zero or/and nonzero initial constant amplitude. Some interesting numerical results are obtained that include a high-number multipeak laser pulse and single or/and low-number multipeak plasma wake structures. It is also shown that there exists a combination of soliton and oscillation waves for plasma wake field. Also, the electron density exhibits multi-caviton structure or the combination of caviton and oscillation. A complete eigenvalue spectrum of parameters is given wherein some higher peak numbers of multipeak electromagnetic solitons in the plasma are included. Moreover, some interesting scaling laws are presented for field energy via numerical approaches. Some implications of results are discussed.      

K2里德堡态新分类

根据里德堡轨道的nl? 特性，对理论计算和实验观察到的钾分子电子态进行了分类．这些态被划分为实贯穿和实非贯穿里德堡态．这种分类更能从本质上解释和预测实验结果．比较了这种分类法对K2的应用和对Na2、Li2的应用．