链间耦合对极化子非弹性散射性质的影响

基于一维紧束缚的Su-Schreiffer-Heeger模型, 采用非绝热动力学方法, 研究了链间耦合对聚合物中极化子对非弹性散射性质的影响: 激子的产生依赖于链间耦合, 随着耦合强度的增加, 正负极化子对的电子波函数交叠增强, 利于提高激子的产率; 当耦合区域是极化子的宽度时, 正负极化子对波函数的耦合最充分、耦合最强, 电荷跃迁更容易, 激子产率最大. 关键词： 聚合物 极化子 激子     

Direct observation of surface‐enhanced Raman scattering in ZnO nanocrystals

We have been able to observe the surface‐enhanced Raman scattering (SERS) from 4‐mercaptopyridine (4‐Mpy) molecules adsorbed on ZnO nanocrystals, which display 10³ enhancement factors (EFs). An excitation wavelength‐dependent behavior is clearly observed. Another molecule BVPP is also observed to have surface‐enhanced Raman signals. The chemical enhancement is most likely responsible for the observed enhancement, since plasmon resonances are ruled out. The research is important not only for a better understanding of the SERS mechanism, but also for extension of the application of Raman spectroscopy to a variety of adsorption problems on a semiconductor surface. Copyright © 2009 John Wiley & Sons, Ltd.     

ZnTe（ZnTe：Cu）多晶薄膜的XPS研究

用共蒸发法在室温下制备了ZnTe及ZnTe：Cu多晶薄膜，测量了电导率温度曲线，发现不掺杂的ZnTe薄膜的暗电导随温度的增加而线形增加，呈常规的半导体材料特征；掺Cu的ZnTe薄膜在温度较低时，lnσ随温度升高而缓慢增加，随后缓慢降低，达到一极小值，当温度继续升高时又陡然增加，呈现异常现象。用XPS研究了N2气氛下退火前后表面状态，发现不掺Cu的ZnTe薄膜呈现富Te现象。掺Cu后Te氧化明显，以ZnTe形式存在的Te明显减少；ZnTe：Cu薄膜中Zn的含量在退火前后变化明显，退火前，Zn主要以ZnTe形式存在，退火后Zn原子向表面扩散，使表面成分更加均匀，谱峰变宽；退火时，部分Cu原子进入晶格形成CuxTe相，引起载流子浓度变化，导致ZnTe：Cu多晶薄膜的电导温度关系异常。     

重离子辐射提高腺病毒介导小鼠黑色素瘤细胞转染率的研究

探讨12C6+ 离子束辐射对用带有绿色荧光蛋白基因的缺陷性腺病毒（AdCMV GFP）转染小鼠黑色素瘤细胞(B16细胞系)的影响。 采用不同剂量的12C6+ 重离子束辐射经AdCMV GFP 转染的B16细胞， 利用流式细胞仪检测腺病毒的转染率。 结果表明， 12C6＋重离子束辐射能提高腺病毒对B16细胞的转染率， 且具有量效关系。 此外， 先转染后辐射法比起先辐射后转染法能更显著地提高转染率。The effect of 12C6+ beam irradiation on AdCMV GFP (a replication deficient recombinant adenoviral vector containing CMV promoter and green fluorescent protein) gene transfection efficiency for murine melanoma cell B16 has been investigated. B16 cells infected with AdCMV GFP were irradiated by different doses of 12C6+ beam. The transfection efficiency was assessed by flow cytometry (FCM). Results show that 12C6+ beam irradiation can improve tansfection efficiency of AdCMV GFP on murine melanoma cell B16 in a dose dependent manner. In addition， the tansfection efficiency in pre tranfection plus irradiation group is higher than that in pre irradiation plus tranfection group at the same dose irradiation dose.     

双变形镜自适应光学系统像差解耦研究

对由大行程变形镜和高空间频率变形镜组成的双变形镜自适应光学系统中的像差解耦原理和限定像差校正算法做了理论分析。认为在高空间频率变形镜的斜率响应矩阵中加入限定像差向量,根据直接斜率法分别计算出两个变形镜的控制电压,可以实现两个变形镜分别对低阶像差和高阶像差的闭环校正。仿真研究了19单元变形镜和61单元变形镜组成的双变形镜自适应光学系统对低阶像差和高阶像差分别校正的情况,结果说明双变形镜自适应光学系统的校正效果与理想行程的单变形镜自适应光学系统的校正效果相当,避免了制作同时具有大行程和高空间频率两个特征的变形镜。     

铁电SBN薄膜电光系数的测量及其在波导中的应用

利用溶胶-凝胶法在MgO(001)衬底上获得C轴择优取向的铁电铌酸锶钡(SBN)薄膜,主要介绍MgO(001)衬底上SBN60薄膜及掺入的K离子与Nb离子摩尔比例为1：3的SBN60薄膜横向电光系数r51的测量,实验测得不掺K的SBN60薄膜r51值为37．6pm／V,掺K的r51值为58．5pm／V。并由此设计一种基于MgO(001)衬底上的马赫一曾德尔型SBN60薄膜波导调制器,计算出在633nm时,掺K比例为1：3的此种波导调制器半波调制电压值为10V,不掺K的半波电压值为16V,结果说明掺入K离子能增加薄膜的横向电光系数并有效的减少波导的半波调制电压。     

Ab initio MRCI＋Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS＋

Carbon monosulfide molecular ion （CS＋）, which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS＋, its electronic states have not been well investigated. In this paper, the electronic states of CS＋ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects （scalar plus spin–orbit coupling）. The spin–orbit coupling effects are considered via the state-interacting method with the full Breit–Pauli Hamiltonian. The potential energy curves of 18 Λ–S states correlated with the two lowest dissociation limits of CS＋ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ–S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ–S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS＋ are illuminated. Finally, the single ionization spectra of CS （X1Σ＋） populating the CS＋（X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋） states are simulated. The vertical ionization potentials for X2Σ1/2＋, A2Π3/2, A2Π1/2, and B2Σ1/2＋ states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV~0.2 eV.     

环式M(SO2)(M=Zn, Cd)分子及其阴离子的基质隔离红外光谱和密度泛函理论计算

激光溅射锌和镉原子与SO₂分子反应的低温基质隔离红外光谱实验表明,在氩和氖的惰性基质中,形成了环式M(SO₂)分子及其阴离子M(SO₂)^- (M=Zn, Cd)．相关同位素(³⁴SO₂和S¹⁸O₂)替代实验及密度泛函理论计算均证实了这一结果．此外,自然电荷布居分析表明电子从金属锌和镉的s轨道转移到了SO₂配体上形成了M⁺(SO₂)^-“离子对”复合物,且该分子中的Zn-O键以及Cd-O键均表现出强的极化共价性．而Hg原子在与SO₂反应中所表现出来的惰性可由其较强的相对论效应所致的6s价电子层收缩与高电离电位得以解     

He原子与O2分子相互作用势及碰撞微分截面的研究

本文用量子力学从头算方法深入研究了He原子与O2分子的相互作用势,选定CCSD(T)/6-311++G(3df,2pd)方法和基组,同时采用了Boys和Bernardi提出的Full Couterpoise方法消除了计算中的基组重叠误差(BSSE),得出了该体系的各向异性相互作用势的单点能数据,通过拟合得到了较为准确的He-O2体系相互作用势的解析表达式.采用精确度较高的密耦(Close-Coupling)近似方法,计算了He-O2碰撞体系的碰撞激发微分截面,计算得到的微分截面数据与实验值符合较好,并得出了不同碰撞能量时He原子与O2分子的碰撞的微分截面的规律.     

互感系数M12=M21的证明

从定义、磁能、磁矢势、磁偶极子、自由能5个方面出发分别证明了互感系数M12=M21,并对几种证明方法进行了分析对比,提出了自己的看法.