Azimuthal distributions of final-state particles and fragments and transverse structure of emission source in high-energy nucleus-nucleus collisions

The azimuthal distributions of final-state particles and fragments produced in high-energy nucleus-nucleus collisions are described by a modified multisource ideal gas model which contains the expansions and movements of the emission sources. The transverse structures of the sources are given in the transverse plane by momentum components Px and Py, and described by parameters in the model. The results of the azimuthal distributions, calculated by the Monte Carlo method, are in good agreement with the experimental data in nucleus-nucleus collisions at high energies.

Temperature Evolution of Energy Gap and Band Structure in the Superconducting and Pseudogap States of Bi_2Sr_2CaCu_2O_(8＋δ) Superconductor Revealed by Laser-Based Angle-Resolved Photoemission Spectroscopy

We carry out detailed momentum-dependent and temperature-dependent measurements on Bi_2Sr_2CaCu_2O_（8＋δ）（Bi2212） superconductor in the superconducting and pseudogap states by super-high resolution laser-based angleresolved photoemission spectroscopy. The precise determination of the superconducting gap for the nearly optimally doped Bi2212（T_c= 91 K） at low temperature indicates that the momentum-dependence of the superconducting gap deviates from the standard d-wave form（cos（2Φ））. It can be alternatively fitted by including a high-order term（cos（6Φ）） in which the next nearest-neighbor interaction is considered. We find that the band structure near the antinodal region smoothly evolves across the pseudogap temperature without a signature of band reorganization which is distinct from that found in Bi_2Sr_2CuO_（6＋δ） superconductors. This indicates that the band reorganization across the pseudogap temperature is not a universal behavior in cuprate superconductors.These results provide new insights in understanding the nature of the superconducting gap and pseudogap in high-temperature cuprate superconductors.

Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometries of c^3∑g^＋ and B^1-Пu states of dimer 7Li2 is made at numerous basis sets by using a symmetryadapted-cluster configuration-interaztion （SAC-CI） method in the Gaussian 03 program package. In this paper the difference of the equilibrium geometries obtained by SPES and by OPT is reported. The results obtained by SPES are found to be more reasonable than those obtained by OPT in full active space at the present SAC-CI level of theory. And the conclusion is attained that the cc-PVTZ is a most suitable basis set for these states. The calculated dissociation energies and equilibrium geometries are 0.8818 eV and 0.3090 nm for c^3∑g^＋ state, and 0.3668 eV and 0.2932 nm for B^1-Пu state respectively. The potential energy curves are calculated over a wide internuclear distance range from about 2.5α0 to 37α0 and have a least-squares fit into the Murrell-Sorbie function. According to the calculated analytic potential energy functions, the harmonic frequencies （We） and other spectroscopic data （ωeXe, Be and αe） are calculated. Comparison of the theoretical determinations at present work with the experiments and other theories clearly shows that the present work is the most complete effort and thus represents an improvement over previous theoretical results.

Structure and Stability of Endohedral Complexes X@(HAlNH)_(12) (X = He, Ne, Ar, Kr)

The structures of closo-hedral cluster (HAlNH)12 and endohedral complexes X@(HAlNH)12 (X = He, Ne, Ar, Kr) have been studied by using density functional theory (DFT) at the B3LYP/6-31G(d) level. The geometries, natural bond orbital (NBO), vibrational frequency, energetic parameters, magnetic shielding constants and nucleus independent chemical shifts (NICS) were discussed. The potential surface of guest X shifting from the cage center to a face of six- membered ring was calculated at the same level. The exit transition state was demonstrated with IRC calculations. It is found that X@(HAlNH)12 complexes are dynamically stable, and Ne@(HAlNH)12 is more energetically favorable than the other complexes in thermodynamics.

Probing Structure, Thermochemistry, Electron Affinity and Magnetic Moment of Dysprosium-doped Silicon Clusters DySi_n(n = 3～10) and Their Anions with Double-hybrid Density Functional Theory

The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity（AEA）, vertical detachment energy（VDE）, simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n（n = 3~10） clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n（n = 3~10） can be regarded as substituting a Si atom of the ground state structure of Si_（n＋1） with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~？（n = 3~10） differ from those of neutral. The ground state is quintuplet electronic state for DySi_n（n = 3~10） excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n（n = 3~10） are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~？ with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln（Ln = Pr, Sm, Eu, Gd, Ho, and Dy） fromLn Sin and their anions were evaluated to examine the relative stabilities.

All-solid-state flexible asymmetric supercapacitors with high energy and power densities based on NiCo_2S_4@MnS and active carbon

Electrode material based on a novel core–shell structure consisting of NiCoS（NCS） solid fiber core and Mn S（MS） sheet shell（NCS@MS） in situ grown on carbon cloth（CC） has been successfully prepared by a simple sulfurization-assisted hydrothermal method for high performance supercapacitor. The synthesized NiCoS@Mn S/CC electrode shows high capacitance of 1908.3 F gat a current density of 0.5 A gwhich is higher than those of NiCoSand Mn S at the same current density. A flexible all-solid-state asymmetric supercapacitor（ASC） is constructed by using NiCoS@Mn S/CC as positive electrode, active carbon/CC as negative electrode and KOH/poly（vinyl alcohol）(PVA) as electrolyte. The optimized ASC shows a maximum energy density of 23.3 Wh kgat 1 A g, a maximum power density of about7.5 kw kgat 10 A gand remarkable cycling stability. After 9000 cycles, the ASC still exhibited67.8% retention rate and largely unchanged charge/discharge curves. The excellent electrochemical properties are resulted from the novel core–shell structure of the NiCoS@Mn S/CC electrode, which possesses both high surface area for Faraday redox reaction and superior kinetics of charge transport. The NiCoS@Mn S/CC electrode shows a promising potential for energy storage applications in the future.

Crystal structure of Mg_3Pd from first-principles calculations

Crystal structure of Mg3Pd alloy was studied by first-principles calculations based on the density functional theory.The total energy,formation heat and cohesive energy of the two types of Mg3Pd were calculated to assess the stability and the preferentiality.The results show that Mg3Pd alloy with Cu3P structure is more stable than Na3As structure,and Mg3Pd alloy is preferential to Cu3P structure.The obtained densities of states and charge density distribution for the two types of crystal structure were analyzed and discussed in combination with experimental findings for further discussion of the Mg3Pd structure.

Syntheses and Crystal Structures of Two AlxRE3(Si1-yAly)S7(RE=Sm and Gd)Compounds

Two new quaternary rare-earth chalcogenides,Al_（0.42）Sm_3（Si_（0.74）Al_（0.26））S_7（1） and Al_（0.38）Gd_3（Si_（0.86）Al_（0.14））S_7（2）,have been synthesized by a facile solid-state route with boron as the reducing reagent.They crystallize in the noncentrosymmetric hexagonal space group P6_3,belonging to the Ce_6Al_（3.33）S_（14） structure-type.Their 3-D structures feature 3-D frameworks constructed by RES_8 bicapped trigonal prisms,and Al and Si occupy the octahedral and tetrahedral voids,respectively.Al（2） and Si（1） co-occupying the 2b site and Al（1） partially occupying the 2a site have to be considered for the stability of the structures and charge balances.The Ce_6Al_（3.33）S_（14） structure-type compounds with their rich compositions and traits are discussed.The diffuse reflectance spectrum measurement of 2 indicates that it has an energy gap of 2.13 eV.

Elaboration of Simplest Folding Structures in 2-Dimensional Lattice with Delta-Hemolysin and Its Variants in HP Model

Although the advanced 3-dimensional structure measurements provide more and more detailed structures in Protein Data Bank, the simplest 2-dimensional lattice model still looks meaningful because 2-dimensional structures play a complementary role with respect to 3-dimensional structures. In this study, the folding structures of delta-hemolysin and its six variants were studied at 2-dimensional lattice, and their amino acid contacts in folding structures were considered according to HP model with the aid of normalized amino acid hydrophobicity index. The results showed that: 1) either delta-hemolysin or each of its variants could find any of its folding structure in one eighth of 1,129,718,145,924 folding structures because of symmetry, which reduces the time required for folding, 2) the impact of pH on folding structures is varying and associated directly with the amino acid sequence itself, 3) the changes in folding structures of variants appeared different case by case, and 4) the assigning of hydrophobicity index to each amino acid was a way to distinguish folding structures at the same native state. This study can help to understand the structure of delta-hemolysin, and such an analysis can shed lights on NP-problem listed in millennium prize because the HP folding in lattice belongs to a sub-problem of NP-problem.

Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory

This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].

Coulomb Interaction between Electrons and a New Concept of Atom

It is shown that the approximation of a strong Coulomb interaction between electrons results in a new model of the atom with a spatial quantization of electrons accompanied by their quantization in energy. This model implies that electrons rotate in circular orbits centered outside the atomic nucleus and only orbit axes pass through it. The Coulomb interaction between electrons leads to a spherically symmetric distribution of their orbits on the surfaces of equipotential spheres of a spherically symmetric electrostatic field of the nucleus. The distribution is similar to “inscribing” electron orbits into faces of regular nucleus-centered polyhedra so each polyhedron corresponds to a certain electron state (s, p, d, f), and a certain set of polyhedra corresponds to a certain period of the Mendeleev Table. It is shown that a spherically symmetric distribution of electron orbits gives rise to the formation of electron pairs in which electron orbits with a common axis are located symmetrically with respect to the nucleus and the orbital magnetic moments of the electrons are oppositely directed. The physical meaning of the electron spin concept becomes clear. The spin turns out to be related to the orbital magnetic moment of an electron and reflects the fact that two electrons of a pair rotate in opposite directions relative to their common axis. So the spin is one of characteristics of the electron state in the atom associated with electron rotation in the orbit centered outside the nucleus. The atomic model gives an insight into the periodicity of changes in the atomic properties with increasing nuclear charge and the reasons for an electron double energy quantization associated with different states and periods. The model shows that the atomic structure and properties can be explained by using concepts of classical mechanics and classical electrodynamics which regard the electron as a particle.

Density functional study for structure and electronic properties of FeS_2(100)

The electronic properties of FeS 2 (100) surface were studied by using a density functional theory(DFT) method. The very stable (100) surface does not give any significant geometric relaxation and can be regarded as a simple termination of the bulk structure along a plane of cleaved Fe S bonds. The electronic structure of FeS 2 (100) surface is characterized by surface states in its forbidden zone. The highest occupied and the lowest unoccupied states localize at surface Fe sites. Fe sites are energetically favored over S 2 sites for redox interaction with electron donor or acceptor species on (100) surface.

基于笼屉结构的机载高能激光系统光学中舱温度适应性研究

相较于车载、舰载设备,机载设备受体积及工作环境的限制,发展较为缓慢。针对机载设备的轻小型化要求,系统采用“光路堆叠”思想,提出笼屉式分层结构,实现了系统体积的要求。因光学中舱中包含精跟踪及主激光支路,温度变化时各支路间的光轴一致性难以保证,导致跟踪目标发生偏移,主激光支路无法对目标进行精确打击,严重影响系统的工作。为解决上述问题,对光学中舱进行有限元仿真分析,研究光学中舱在20±5℃情况下各镜片的变形。对镜片变形中影响光轴偏折的刚体位移进行提取计算,计算出单个镜片的偏转角度。根据反射棱镜安装误差理论对各支路间的光轴偏移量进行计算,分析精跟踪支路与主激光支路光轴一致性偏差。经过仿真分析,系统精跟踪支路与主激光支路光轴方位偏差为109.634μrad,俯仰偏差为132.952μrad。在实验室中进行25℃温度实验,结果表明,系统精跟踪支路与主激光支路光轴方位偏差为104.019μrad,俯仰偏差为125.009μrad,与仿真结果误差分别为5.40%、6.35%,验证了仿真结果的合理性。

Rb吸附石墨烯纳米带电子性质和光学性质的研究

本文基于密度泛函理论的第一性原理方法了计算了Rb、O和H吸附石墨烯纳米带的差分电荷密度、能带结构、分波态密度和介电函数,调制了石墨烯纳米带的电子性质和光学性质,给出了不同杂质影响材料光学特性的规律.结果表明本征石墨烯纳米带为n型直接带隙半导体且带隙值为0.639 eV;Rb原子吸附石墨烯纳米带之后变为n型简并直接带隙半导体,带隙值为0.494 eV;Rb和O吸附石墨烯纳米带变为p型简并直接带隙半导体,带隙值增加为0.996 eV;增加H吸附石墨烯纳米带后,半导体类型变为n型直接带隙半导体,且带隙变为0.299 eV,带隙值相对减小,更有利于半导体发光器件制备.吸附Rb、O和H原子后,石墨烯纳米带中电荷密度发生转移,导致C、Rb、O和H之间成键作用显著.吸附Rb之后,在费米能级附近由C-2p、Rb-5s贡献;增加O原子吸附之后,O-2p在费米能级附近贡献非常活跃,C-2p、Rb-5s和O-2p电子态之间强烈的杂化效应,促使费米能级附近的杂质能级分裂成能带;再增加H原子吸附之后,Rb-4p贡献发生蓝移,O-2p在费米能级附近贡献非常强,费米能级分裂出两条能带.Rb、O和H的吸附后,明显调制了石墨烯纳米带的光学性质.

密度泛函方法对BeF分子基态(X^2∑^+)势能函数的研究

利用原子分子反应静力学的有关原理,推导出了BeF分子的合理离解极限;采用密度泛函理论的B3P86方法,在6-311G,6-311++G,6-311G(3df,3pd),cc-PVQZ和cc-PVTZ基组下,对BeF分子基态的平衡结构、离解能和谐振频率进行了优化计算,利用B3P86/6-311G(3df,3pd)对BeF分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算与X2∑+态相应的光谱常数(Be,eα,ωe和eωχe),其结果与实验符合得较好.

内含式复合物X@(HAlNH)_(12)(X=Be,Mg,Ca,Zn,Al^+,Ga^+)的结构和稳定性

在研究闭式多面体(HAlNH)12簇合物几何构型及稳定性的基础上,用DFT的B3LYP方法在6-31G(d)的水平上,对其内含式复合物X@(HAlNH)12(X=Be,Mg,Ca,Zn,Al+,Ga+)进行了构型优化和能量计算,并讨论了稳定结构的几何构型、自然键轨道(NBO)、振动频率、能量参数及NMR数据与结构的关系.用Gaussian03的QST3方法确定了客体X通过笼面6-元环的迁移过渡态(TS)结构,并用IRC方法对所得TS结构进行了验证.最后得到内含式复合物X@(HAlNH)12结构在热力学和动力学上的稳定性信息,其中复合物Ga+@(HAlNH)12的结构相对最稳定.

用耦合簇理论研究BeO分子基态的结构与势能函数

利用原子分子反应静力学的有关原理,推导出了BeO分子的合理离解极限.采用与二次组态相互作用的QCISD和耦合簇计算的CCSD(T)理论方法,在D95(3df,3pd),cc-PVQZ和6-311G(3df,3pd)基组下,对BeO分子基态的平衡结构、离解能和谐振频率进行了优化计算.利用CCSD(T)/cc-PVQZ对BeO分子的基态进行了单点能量扫描,并将扫描结果用正规方程组拟合Murrell-Sorbie势能函数.由拟合得到的势能函数,计算了与X1∑+态相应的光谱常数(Be、αe、ωe和χe),其结果与实验值符合得较好.

基于密度泛函理论的BeS分子基态势能函数与光谱常数研究

利用原子分子反应静力学的有关原理,推导出了BeS分子基态的合理离解极限;采用密度泛函理论的B3LYP方法,在相关一致基cc-PVnZ(n=2,3,4,5)及aug-cc-PVnZ(n=2,3,4,5)基组下,对BeS分子基态(X1Σ+)的平衡几何、离解能和谐振频率进行了优化计算,应用优选的B3LYP/aug-cc-PVDZ对BeS分子的基态进行了单点能量扫描,采用最小二乘法拟合Murrell-Sorbie势能函数,并计算了与该态相应的光谱常数(Be,αe,ωe和ωeχe),其结果与实验符合得较好.通过求解核运动的径向薛定谔方程找到了转动量子数J=0时BeS分子基态的全部振动能级和转动惯量.

Ne-BeH体系的相互作用势和能级结构的理论研究

本文对Ne—BeH体系采用单双迭代(包括非迭代三重激发)耦舍簇理论CCSD(T)方法,对Be,H和Ne原子采用aug-cc-pVQZ基组和3s3p2d1f1g中心键函数.利用非线性最小二乘法拟舍该理论水平下的相互作用能,得到了Ne—BeH弱相互作用体系在冻结BeH键长情况下的二维的全程势能面,在和θ_e=72.5°处存在一全局最小值—34.43607.利用该势能面,计算了Ne—BeH体系的J=0～9的能级结构.以期对Ne—BeH的相关的实验和理论研究提供必要的参考和借鉴.