能谷间相互作用对量子阱Ge0.3Si0.7/Si/Ge0.3Si0.7的电子能带结构的影响

采用建立在经验赝势理论基础上的推广k·p方法及电流密度算符技术，计算了生长在Ge_0.3Si_0.7（001）衬底上的量子阱Ge_0.3Si_0.7/Si/Ge_0.3Si_0.7的导带电子束缚能级．详细地研究了因能谷间相互作用而引起的能级分裂情况，同时也讨论了电子束缚能级在阱平面方向上的色散关系 关键词：     

势垒区δ掺杂量子阱Ge0.3Si0.7/Si/Ge0.3Si0.7的子带间跃迁光吸收系数

采用包络函数方法对生长在Ｇｅ_0.3Ｓｉ_0.7（００１）衬底上势垒区δ掺杂量子阱Ge_0.3Si_0.7/Si/Ge_0.3Si_0.7的电子能带结构及子带间光吸收特性进行了自洽的计算．对光吸收系数与量子阱的阱宽、δ掺杂位置及δ掺杂密度间的变化关系进行了讨论．最后对由高浓度的二维电子气的退极化效应所引起的频率位移进行了研究 关键词：     

HL-2A装置SDD软X射线PHA阵列实验结果

用软X射线脉冲高度分析(PHA)阵列系统获得了等离子体的电子温度剖面和电子速率分布的时间演化。测量结果表明,电子温度剖面在OH阶段较平缓,接近抛物线1.0×[1-(r/a)²]²分布;而在ECRH(功率0.8MW)阶段,等离子体中心(z＝0)电子温度上升了0.6keV,边缘(z＝30cm)处只上升了0.1keV,反映出ECRH功率沉积在等离子体中心区域;在ECRH期间有大量的高能电子产生,因而电子速率分布在ECRH期间显著改变;等离子体中心的高能电子的数量和能量都比等离子体边缘的增加更大,ECRH(～0.8MW)期间等离子体中心(z＝0)产生的高能电子的能量可达17keV。分析表明：在ECRH(纵场B_t=1.3T)放电期间,ECRH加热效果显著,ECRH的功率主要沉积在等离子体中心附近;电子温度剖面在ECRH阶段较OH阶段峰化;ECRH期间有大量的高能电子产生,电子速率分布被改变成为非麦克斯韦分布。     

新型超导材料MgCNi3的电子结构与超导电性研究

用MS-Xα方法研究了非氧化物超导材料MgCNi₃的电子结构. 研究结果显示, 态密度分布曲线的主峰靠近Fermi面, 主要来自于Ni的d电子的贡献. 用T(T=Co，Mn，Cu)替代MgCNi₃中的部分Ni形成化合物MgCNi₂T，替代使Ni的价电子数减小, 价态发生变化, Fermi面处态密度N(E_F)减小. 计算结果表明：无论是电子掺杂（Cu）还是空穴掺杂（Co，Mn），MgCNi₃的超导电 关键词： 电子结构 态密度 超导电性     

三维量子点的三电子系统

由量子力学对称性研究了三维量子点三电子系统的结构，指出了存在“幻数”的可能性，并与二维量子点三电子系统的“幻数”特征作了比较．在有效质量近似下，计算了抛物阱（?ω₀=2meV）三电子系统的能谱．结果表明在三维三电子量子点中存在“幻数”的迹象，但很少．理论分析和计算结果都表明三维量子点三电子系统的基态是1^-态 关键词：     

低能电子与氮分子碰撞振动激发动量迁移截面的研究

采用作者改进的振动密耦合方法和基于量子力学从头计算的静电势、交换势、相关极化势,研究了低能电子与N₂振动激发散射动量迁移截面. 计算结果与试验符合较好. 关键词： 动量迁移截面 低能电子 分子碰撞 振动激发     

阻变存储器复合材料界面及电极性质研究

采用基于密度泛函理论的第一性原理对比研究了Cu（111）/HfO₂（001）,Cu（111）/HfO₂（010）,Cu（111）/HfO₂（100）三种复合材料界面模型的失配率、界面束缚能、电荷密度、电子局域函数以及差分电荷密度. 计算结果表明：Cu（111）/HfO₂（010）失配率最小,界面束缚能最大,界面体系相对最稳定;对比电荷密度及电子局域函数图显示,只有HfO₂（010）方向形成的复合材料体系出现了垂直Cu电极方向完整连通的电子通道,表明电子在此方向上具有局域性、连通性,与阻变存储器（RRAM）器件导通方向一致;差分电荷密度图显示,Cu（111）/HfO₂（010）复合材料体系界面处存在电荷密度分布重叠的现象,界面处有电子的相互转移、成键的存在;进一步计算了Cu（111）/HfO₂（010）体系距离界面不同位置的间隙Cu原子形成能,表明越靠近界面Cu原子越容易进入HfO₂ 体内,在外加电压下易发生电化学反应,从而导致Cu导电细丝的形成与断裂. 研究结果可为RRAM存储器的制备及性能的提高提供理论指导和设计工具. 关键词： 阻变存储器 复合材料 界面 电子通道     

Be-CO体系的相互作用势和光谱预测

采用单双迭代（包括非迭代三重激发）耦合簇CCSD （T）理论方法和大基组,计算Be-CO体系的相互作用势,得到该体系势能面的解析表达.发现在R_e=8.29a₀和θ_e=115.42°处存在的一个全局极小势阱,阱深-69.21 cm^-1,势能面呈现较弱的各项异性.根据势能面,计算了体系的束缚态能级和其光谱常数.     

无序二元合金（NixCu1-x）表面CO吸附及对表面偏析的影响

根据计算机编程构造出了存在和不存在表面偏析的无序二元合金Ni_xCu_1-x（x=0.4）的原子集团模型，然后按覆盖度θ=0.5，构造出了CO表面吸附的模型 ，应用Recursion方法计算了CO在（Ni_xCu_1-x）（存在偏析和不存在偏析时）合金表面不同位置（顶位和芯位）吸附的电子结构 .由此得出：1)CO在顶位吸附时较稳定；2)CO吸附使合金表面态密度峰降低，带宽加宽，使d轨道的局域性变弱；3)CO的吸附抑制了Cu 关键词： 化学吸附 表面偏析 Recursion方法 态密度     

冷原子在静电势阱中的量子力学效应

用四个点电荷构造一个简单、新颖的静电势阱,并基于含时薛定谔方程和有限差分时间域方法,研究冷原子在该势阱中的量子力学效应.以中性铷原子为例,给出了原子和静电场系统的含时波函数,基态本征能量和本征波函数.结果表明,在这样的静电势阱中,囚禁中性冷原子是完全可能的.所得结果对实验上构造类似的静电势阱捕获中性冷原子有重要指导意义 关键词： 冷原子 静电势阱 量子力学效应     

THE PRODUCTION AND CHARACTERISTICS OF THE SLOSHING ELECTRONS IN A MAGNETIC MIRROR

The experiment on the formation of sloshing electrons by electron cyclotron resonance heating in a magnetic mirror is described, and the physical properties of them are investigated. The results show that (1) the sloshing electron configuration is formed, and its characteristics are very different from those of the hot electron ring; (2) R_n, the hot electron density ratio which represents the sloshing electron configuration, decreases as the mirror magnetic field increases, and the maximum of R_n can reach about 2.65.     

磁镜中晃荡电子形成熟垒的实验研究

本文在实验上研究了ＦＣＲＨ产生晃荡电子形成串级磁镜热垒的可行性，并对等离子体电位进行了测量，研究结果表明，ＥＣＲＨ产生晃荡电子形成热垒是成功的。     

New evidence for the P11 (1470) resonance in π + p → n + π below 600 MeV

The differential cross section for π⁻p → nπ^o has been measured in detail from 150 to 600 MeV. The backward cross section has a previously unobserved dramatic dip at 425 MeV. We interpret this dip in terms of interference between the P₃₃(1236) and the P₁₁(1470) resonances. These data provide strong evidence for the adequacy of the phase shift solutions in this energy range.     

X-Ray Measurements during Whistler-Mode Electron Cyclotron Resonance Plasma Startup and Heating in an Axisymmetric Magnetic Mirror

New measurements and analyses of whistler-mode electron cyclotron resonant heating (ECRH) startup and heating in an axisymmetric magnetic mirror are presented. Experimental studies of startup are presented which include the effects of initial neutral gas pressure on density and energy buildup rates, the effects of electron-beam-generated seed plasma on startup times, and a possible density threshold for the absolute whistler instability. Results of two types of analyses are presented. The first is a Fokker-Planck finite-element simulation the principal result of which is the prediction of the creation of a sloshing electron velocity distribution in the first 10 ?s after microwave power is applied. The second simulation uses rate equations to predict buildup, with rate coefficients based on a model sloshing-electron distribution function. Both results are consistent with experimental observations. Measurements of X-ray emission provided information about plasma transport, the sloshing electron spatial distribution, and the hot-electron average energy. The foil ratio technique gave average energies of 1-3 keV during whistler-mode ECRH, in agreement with afterglow measurements of hot electron decay. Possible applications of whistler-mode ECRH plasma production and heating are for plasma soft X-ray sources and plasma potential modification in tandem mirror machines.     

Effect of Discharge Plasma Potential on Diffusion Plasma Parameters Controlled by a Mesh Grid in a Double Plasma Device

The plasma region under investigation is separated from the discharge region by a mesh grid. Plasma potential and electron number densities and electron temperatures under bi‐Maxwellian approximation for electron distribution function of the multi‐dipole argon plasma are measured. The cold electrons in the diffusion region are produced by local ionization. The hot electrons are the ionizing electrons behaving as Maxwellian. The electron trapping process in the discharge region is produced by potential well due to positive plasma potential with respect to the anode and by a repulsive grid. The dependence of ratios of the density of the hot to the cold electrons N_E (=N_eh/N_ec) and hot to cold electron temperature T(=T_eh/T_ec) in the diffusion region on the depth of the potential well has been investigated. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

利用Gupta势结合遗传算法研究ConCu55－n(n=0—55)混合团簇的结构演化及基态能量

采用半经验的Gupta多体势结合遗传算法对Co_nCu_55－n(n=0—55)混合团簇的基态结构和能量进行了研究,发现这些混合团簇的基态结构是在Co₅₅,Cu₅₅单质团簇(Mackay二十面体)的基础之上发生的畸变;从n=0(Cu₅₅)开始,Co原子从中心到表面,从棱到顶点依次、连续替换Cu原子;基态结构与键能较大键的数目及其平均键长有关;Co₁₃Cu₄₂具有最稳定的结构,13个Co原子全部位于团簇内部形成Mackay二十面体对整个团簇的稳定性有显著影响. 关键词： 团簇 结构和能量 Gupta势 遗传算法     

Microhydration of the methylene blue cation in an electrospray ion source

Microhydrated methylene blue cations, MB⁺(H₂O) _n , are produced in an electrospray ion source and their size-distributions are measured as a function of the source temperature. A series of MB⁺(H₂O) _n ions is observed up to n ≃ 60. A striking feature observed in the mass spectra is that the series of hydrated ions starts at n = 4; intensities of n = 1–3 are extremely suppressed. The absence of n = 1–3 ions is well explained by the energetics concerning evaporation processes of water molecules, based on stable structures and the binding energies of MB⁺(H₂O) _n ions calculated by DFT calculations up to n = 5. MB⁺(H₂O) _n ions for n > 4 evaporate a single water molecule sequentially, while MB⁺(H₂O)₄ tends to fragment into MB⁺ and (H₂O)₄ rather than MB⁺(H₂O)₃ and an H₂O molecule. We have observed a clear magic peak at n = 24, which strongly suggests that the MB⁺(H₂O)₂₄ ion is formed by attaching a neutral (H₂O)₂₀ cage onto an MB⁺(H₂O)₄ ion.     

On the energy dependence of the yield of doubly charged negative ions during the capture of free electrons by C60(CF3)12 trifluoromethylfullerene molecules

Peaks of C₆₀(CF₃) _n ^2? doubly charged negative ions (n = 6–12) have been observed in the mass spectra of the resonance electron capture by trifluoromethylfullerene C₆₀(CF₃)₁₂ molecules. It has been established that these ions are formed owing to the attachment of two free isoenergetic electrons. The autodetachment of an extra electron has been detected for the doubly charged molecular ions (n = 12). It has been established from the observation of the delayed fragmentation of the most abundant ions with n = 8 and 10 that the doubly charged negative ions, like their singly charged analogs, are metastable with respect to the separation of the CF₃ fragment(s). The yield of doubly charged negative ions has been obtained as a function of the electron energy. By comparing them with the analogous dependences for the singly charged ions, the specific features have been revealed which were associated with the presence of the repulsive Coulomb barrier and the regular effect of the doubled energy of two additional electrons on the energy dependence of the dissociative decay of the doubly charged negative ions. The absolute cross section for the formation of the C₆₀(CF₃) ₁₀ ^2? ions has been measured. At the energy of their yield maximum near the 5 eV, it is ～1 × 10^?19 cm².     

Hybrid Transmission Line for ECRH in the Helically Symmetric Experiment

The HSX oversized, mode-converting ECRH transmission line has been upgraded to a hybrid system to increase launched microwave power and reduce electrical arcing. Filtering of high-order, spurious modes ensures efficient coupling to a Gaussian beam for optimal electron heating. A Vlasov mode converter and two phase-correcting ellipsoidal mirrors convert the TE₀₂ gyrotron output mode to a symmetric, linearly polarized, microwave beam. A swappable twist reflector plate rotates beam polarization for 2nd-harmonic X-mode or fundamental O-mode ECRH. Long distances are traversed by coupling the beam to a dual-mode (TE₁₁ + TM₁₁), smooth, circular cross-section waveguide. This system has been successfully tested without arcing for 50 ms pulses and over 100 kW of launched power. Analysis of the microwave beam for 50 kW, 2 ms microwave pulses reveals agreement with predicted beam shapes at two beam locations. The new system has also demonstrated increased plasma stored energy for ECRH plasmas with equal launched power.     

Long‐range transmission of substituent effects on 13C NMR chemical shifts of imine carbon in benzylidene anilines

The ¹³C NMR chemical shifts of six kinds of substituted benzylidene anilines, with different backbone conjugation length, have been used as a probe to investigate the long‐range transmission of substituent effects. In this context, it was found that for substituents Y at the aniline unit, the transmission of the inductive and conjugative effects depend on the chemical bond numbers n_(Y) between Y and the imine carbon, and the parameters n_(Y)^?2σ_F(Y) and n_(Y)^?2σ_R(Y) are suitable to scale the corrected inductive and conjugative effects, respectively. However, for substituents X, the chemical bond numbers n_(X) between X and the imine carbon influences only the transmission of inductive effects of X, and the n_(X)^?2σ_F(X) item is appropriate to evaluate the modified inductive effects of X. Similarly, Δσ_(cor)² was proposed to describe the transmitted effect of the cross‐interaction effect. With the parameters n_(X)^?2σ_F(X), σ_R(X), n_(Y)^?2σ_F(Y), n_(Y)^?2σ_R(Y), Δσ_(cor)², and δ_C(parent), the δ_C(C = N) values of 181 samples can be well correlated. The correlation coefficient is 0.9957, and the standard derivation is only 0.23 ppm. Moreover, the multi‐parameter correlation equation is predicted well the δ_C(C = N) of other 25 samples of designed conjugated benzylidene anilines. Copyright © 2012 John Wiley & Sons, Ltd.