Experimental investigation of the energy and depth dependence of flux peaking

The yield of helium ions backscattered from Yb implanted in silicon crystals has been studied as a function of the angle between the incident beam direction and various symmetry axes of the silicon crystal. The depth of the implanted Yb has been varied by using different implantation energies, and the analyzing beam energy has been varied from 0.5 to 2 MeV in an effort to obtain information about the energy and depth dependence of the flux-peaking phenomenon. The results are compared with those of Andersen and coworkers. We have observed the oscillation with depth of the flux in the center of a channel predicted by Van Vliet.     

金红石TiO2晶体中F型色心电子结构及其吸收光谱研究

运用Ｆ型色心的类氢离子波函数结合电荷自洽离散变分法,对ＴｉＯ２晶体中Ｆ型色心的电子结构进行了计算,并利用能量最小原理优化了色心格点周围的Ｔｉ,Ｏ离子结构,得到了ＴｉＯ２晶体中Ｆ,Ｆ＋和Ｆ＾２＋心的能带、态「密度,并讨论了色心的光学跃迁模式,计算结构表明,Ｆ,Ｆ＾＋心在ＴｉＯ２晶体的禁带中引入的旋主能级,Ｆ＾２＋心在禁带中引入了浅受主能级,Ｆ和Ｆ＋心的光学跃有分别是０．８５ｅＣ,１．６７ｅＣ,经还原     

Modulation of optical absorption in poly(diphenylenephthalide) films near the switching threshold

Optical properties of poly(diphenylenephthalide) nonconjugated polymer films near the electronic switching threshold have been studied by modulation spectroscopy. The measured spectra exhibit specific features in the range of the band gap at ∼2.4 eV. The results obtained have been interpreted using quantum-chemical calculations of the electron energy characteristics of the polymer molecule. It has been established that the injection of charge carriers into the polymer film and interaction of this excess charge with the macromolecule can lead to the formation of deep trap states near the center of the band gap.     

中子辐照含氢硅中的与氢有关的深能级缺陷

利用深能级瞬态谱(简称DLTS),恒温下瞬态电容技术及红外吸收光谱,研究了中子辐照氢气氛中生长的n型区熔硅。相应于间隙氢的红外吸收谱带中子辐照后强度减弱。首次观察到未经退火就出现了能级为E_c=0.20eV的一个新的缺陷——Z中心,由于该中心的能级很接近于A中心,而浓度又较A中心低得多,通过改变中子剂量使费密能级处于A中心以下几个kT处,才能精确地测定Z中心的DLTS峰所在的温度。根据实验判断Z中心很可能是氢与空位的复合物,讨论了它的可能电子结构。 关键词：     

内陷在C_(60)中的氢原子的性质

在短程球形势阱的模型下 ,运用线性变分法并采用B 样条作为展开基函数计算了内陷于C60 几何中心的氢原子能谱和波函数 ,并计算了势阱深度对能谱的影响 ,详细讨论了内陷氢原子表现出的一系列特殊性质 ,从而对低维半导体材料性能的研究提供了有效的数据 ;同时这一工作也表明 ,用线性变分法结合B 样条函数在处理这类问题时是非常有效的。     

内陷在C60中的氢原子的性质

在短程球形势阱的模型下,运用线性变分法并采用B-样条作为展开基函数计算了内陷于C60几何中心的氢原子能谱和波函数,并计算了势阱深度对能谱的影响,详细讨论了内陷氢原子表现出的一系列特殊性质,从而对低维半导体材料性能的研究提供了有效的数据;同时这一工作也表明,用线性变分法结合B-样条函数在处理这类问题时是非常有效的。     

Gd 3+ -F − dimer centers in the ferroelectric lead germanate

The Gd³⁺ centers formed in lead germanate doped with fluorine have been studied using electron paramagnetic resonance. The parameters of the triclinic spin Hamiltonian are found at room temperature. The center is shown to be a gadolinium ion having the nearest environment in which the fluorine ion is substituted for the oxygen ion. The Gd-F dimer binding energy relative to the energy of a single gadolinium ion is determined. The interaction of the dimer center with the spontaneous polarization is lower than the measurement error.     

Molecular ordering in a bipolar nematogenic cyanobiphenyl – a computer simulation approach

The molecular ordering of 4-(6-hydroxypropyloxy)-4′-cyanobiphenyl (H3CBP), a bipolar nematogen, has been carried out at room temperature (300 K) with respect to translatory and orientational motions. The complete neglect differential overlap (CNDO/2) method has been employed to compute the net atomic charge and atomic dipole moment at each atomic center. The modified Rayleigh–Schrodinger perturbation theory with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a 6-exp potential function has been assumed for short-range interactions. The interaction energy values obtained through these computations were used to calculate the probability of each configuration at room temperature using the Maxwell–Boltzmann formula. On the basis of stacking, in-plane, and terminal interactions energy calculations, all possible geometrical arrangements of the molecular pair have been considered. Further, an attempt has been made to develop a model for liquid crystallinity based on probability of dimer complexes.     

O3与O3分子间相互作用的理论研究

采用从头算方法,在B3LYP水平下对O3分子单体及其二聚体进行了几何结构优化,得到四种O3分子二聚体的稳定构型,并经MP2法、均衡法(Massage)分别校正了电子相关和基组叠加误差(BSSE),通过对分子中原子间的最短距离,分子间质心距离与各构型相互作用能的关系进行了分析、比较,得到了最稳定的构型,其对应的O3分子二聚体相互作用能为:-8.788 kJ/mol.     

He-HI复合物势能面及微分散射截面的理论研究

采用超分子单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法和由键函数3s3p2d1f组成的大基组, 计算得到了基态He-HI复合物相互作用的全程势能面. 该势能面上存在2个势阱, 分别对应于线性He-I-H和He-H-I构型, 势阱深度分别为4.473和2.996meV, He原子到HI分子质心的距离R分别为0.363和0.442nm. 使用Barker, Fisher和Watts提出的BFW势函数拟合计算得到的相互作用能数据, 获得了He原子与HI分子相互作用势的解析表达式. 在 关键词： He-HI复合物 势能面 微分散射截面     

Magnetic excitations in multiferroic TbMnO3: evidence for a hybridized soft mode

The magnetic excitations in multiferroic TbMnO3 have been studied by inelastic neutron scattering in the spiral and sinusoidally ordered phases. At the incommensurate magnetic zone center of the spiral phase, we find three low-lying magnons whose character has been fully determined using neutron-polarization analysis. The excitation at the lowest energy is the sliding mode of the spiral, and two modes at 1.1 and 2.5 meV correspond to rotations of the spiral rotation plane. These latter modes are expected to couple to the electric polarization. The 2.5 meV mode is in perfect agreement with recent infrared-spectroscopy data giving strong support to its interpretation as a hybridized phonon-magnon excitation.     

Use of the EUR LiB 15/5 data set for radiation shielding calculations in iron

Abstract

The shielding effect of an iron sphere assembly has been tested for a Pu-α-Be neutron source placed in the center of the shield assembly. Emergent neutron and gamma spectra were measured with a stilbene scintillation counter. Discrimination between neutrons and gammas was achieved by the pulse shape discrimination technique based on the zero crossing method. Calculations have been made using the one-dimensional transport code ANISN-Westinghouse version (ANISN-W) and the EUR LiB 15/5 cross section data set. The agreement between measurements and calculations indicates that the cross section set and the calculation model are suitable for studying the iron shielding experiments over the neutron energy range 1.35–10 MeV and the gamma energy range 0.3–6 MeV. Total macroscopic cross sections for fast neutrons, linear attenuation coefficients for gamma rays and half-value thicknesses for neutrons and gammas for the whole energy range and at different energies have been obtained.     

EPR,ENDOR and optical spectroscopy of Yb3+ ion in KZnF3 single crystals

The paramagnetic center of tetragonal symmetry formed by the Yb³⁺ ion in the KZnF₃ crystal has been studied using methods of EPR, ENDOR and optical spectroscopy. The location of the impurity ion and the structural model of the complex differing from the model of the Yb³⁺ center in KMgF₃ have been established. The empirical scheme of the energy levels of the Yb³⁺ ion has been found. The parameters of its interaction with the crystal electrostatic field and the hyperfine interaction with ligands of the nearest environment have been determined. The parameters of the crystal field were used for the analysis of the distortions of the crystal lattice in the vicinity of Yb³⁺. The parameters of the transferred hyperfine interaction have been calculated for the distances between Yb³⁺ and F⁻ ions of the nearest environment obtained taking into account the found distortions. They are in good agreement with the experimental values.     

Theoretical study on liquid crystal cyanobiphenyls: Phase stability and phase behavior

This article presents a theoretical study on liquid crystalline materials in homologous series of 4'-n-alkyl-4-cyanobiphenyl (nCB) with propyl (3CB), pentyl (5CB), and heptyl (7CB) groups. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh–Schrodinger perturbation theory along with the multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, while a ‘6-exp’ potential function has been assumed for short-range interactions. Further, these interaction energy values have been used as input to calculate the translational entropy, and free energy of nCB (n=3, 5, and 7) molecules during the stacking, and in-plane interactions. The observed results have been correlated with the mesogenic behavior and phase stability based on the thermodynamic parameters introduced in this article. Further, an attempt has been made to elucidate the flexibility of a configuration at a particular temperature, which has a direct relation with phase transition property of the molecules.     

The multilayered spherical quantum dot under a magnetic field

The binding energy of an impurity located at the center of multilayered spherical quantum dot (MSQD) is reported as a function of the dot and barrier thickness for different alloy compositions under the influence of a magnetic field. Within the effective mass approximation, the binding energy has been calculated using the fourth order Runge-Kutta method without magnetic field. A variational approach has been employed if a magnetic field is present. The binding energy in MSQD with equal dot and barrier thickness is calculated. It is shown that the binding energy in MSQD differs from that of a single quantum dot. Also, the geometry is dominant on the binding energy for thin MSQDs, but the magnetic field becomes more effective for thick MSQDs.     

Calculation of the electronic energy differences of spin crossover complexes

Density functional calculations using different functionals and basis sets have been carried out to calculate the electronic energy difference between the high- and low-spin isomers of spin crossover complexes with a transition metal center. The reparameterized B3LYP* method is confirmed to be most suitable for the calculation of electronic energy differences between isomers with different spin states. If only changes of the electronic energy difference upon modifications of the complex are considered all employed density functional methods show a similar performance. Basis sets with effective core potentials seem to perform as well as large all electron basis sets. Calculations using the polarizable continuum model have been performed to investigate the effect of solvents. In addition the effect of hydrogen bonding between the spin crossover complex and a water molecule is studied.     

GaAs/AlAs量子阱中受主束缚能和光致发光

从实验和理论上,研究了量子限制效应对GaAs/AlAs多量子阱中受主对重空穴束缚能的影响。实验中所用的样品是通过分子束外延生长的一系列GaAs/AlAs多量子阱,量子阱宽度为3~20nm,并且在量子阱中央进行了浅受主Be原子的δ-掺杂。在4,20,40,80,120K不同温度下,分别对上述样品进行了光致发光谱测量,观察到了受主束缚激子从基态到激发态的两空穴跃迁,并且从实验上测得了在不同量子阱宽度下受主的束缚能。理论上应用量子力学中的变分原理,数值计算了受主对重空穴束缚能随量子阱宽度的变化关系,比较发现,理论计算和实验结果符合地较好。     

从捕光天线到反应中心分子能量传递研究

利用飞秒时间分辨光谱技术研究了PSⅡ中捕光天线LHCⅡ内Chla分子和β-Car分子传递光能到反应中心的时间特性,实验测得Chla分子用了25 ps,β-Car分子用了250 ps.理论研究得出:25 ps是相邻Chl分子之间随机转移传能的时间常数,250 ps是LHCⅡ内相邻β-Car分子,通过Chla分子单步FÖrster共振传递、Dexter电子交换机制、激子转移把能量转移到反应中心的总时间.理论计算与实验结果基本符合,激子随机转移传递激发能快而有效.     

Quantum chemical studies on a series of transition metal carbon dioxide complexes: Metal–carbon bonding and electronic structures

The bonding features and electronic structures of a series of transition metal carbon dioxide complexes have been studied by density functional theory (DFT) calculations combined with natural bond orbital (NBO) analysis and energy-decomposition analysis (EDA). NBO analysis shows that the interaction between the metal center and the carbon atom of the carbon dioxide ligand (M–C) is stronger than the other interaction between the metal center and the carbon dioxide ligand. Natural hybrid orbital (NHO) analysis gives the detailed bonding features of the M–C bond for each complex. The NBO charge distribution on the carbon dioxide unit in all studied complexes is negative, which indicates charge transfer from the metal center to the carbon dioxide ligand for all studied complexes. The hyperconjugation effect of the metal center and the two C–O bonds of the carbon dioxide ligand has been estimated using the NBO second-order perturbation stabilization energy. It was found that the NBO second-order stabilization energy of C–O?→?nM* is sensitive to the coordinated sphere and the metal center. Frontier molecular orbital (FMO) analysis shows that complexes 1 and 4 may be good nucleophilic reagents for activation of the carbon dioxide molecule. However, the EDAs show that the M–CO₂ bond interaction energy of complex 4 is about two times as large as that of complex 1. The high M–CO₂ bond interaction energy of complex 4 may limit its practical application.     

Infra-red emission spectrum of the quartet state of the F3 center in NaCl and KCl

The infra-red emission spectrum of the metastable ground spin quartet state of the F₃ center has been measured in NaCl and KCl. In KCl, it exhibits a zero-phonon line, followed by a broad band. The quartet to doublet energy value can be well explained from the F₂ center exchange energy.