Electronic structure of crystal-forming fullerenes C2n,fulsicenes Si n C n,and their crystals—Fulsicenites

A number of crystal-forming polyhedral clusters X _n Y _n from which zeolite-like covalent crystals can be constructed and synthesized through copolymerization by faces are proposed. A series of the smallest sized crystal-forming carbon clusters C_2n (where n = 10, 12, 14, 16, 18, 24, 36, 60) and silicon carbide clusters Si _n C _n (where n = 12, 16, 18, 24, 36, 60) are constructed. Their optimized geometries, electronic structures, charge transfers, band gaps, cohesive energies, and electron density maps are calculated using the spinrestricted Hartree-Fock method in the 6–31G(d) basis set. The Si₁₂C₁₂ and Si₂₄C₂₄ clusters, referred to as the fulsicenes, are used to construct possible crystals with rock salt (Si₁₂C₁₂), simple cubic (Si₂₄C₂₄), body-centered cubic (Si₁₂C₁₂), face-centered cubic (Si₂₄C₂₄), and hyperdiamond (Si₁₂C₁₂) lattices, which are termed fulsicenites. Their X-ray diffraction patterns are calculated.     

(n,2n),(n,3n)反应激发函数的系统学研究

本文用包括平衡前发射在内的蒸发模型理论研究了(n,2n),(n,3n)反应的激发函数系统学.在对实验数据分析、拟合的基础上,得到一组较好的经验参数.利用这组参数计算得到的截面和实验结果符合较好.     

18F production in the 19F(γ, n) reaction

A race-track microtron is used to measure the yield of ¹⁸F in the reaction ¹⁹F(γ, n) at an energy of the electron beam of 55 MeV. ¹⁸F is widely used in positron emission tomography for high-sensitivity diagnostics. The currently available data are not sufficient to make accurate estimates of the yield of ¹⁸F in isotope production experiments using the reaction (γ, n). The value of σ^?1 estimated in this work is (1.7 ± 0.1) mb.     

磁控溅射制备的W,WSi2,Si单层膜和W/Si,WSi2/Si多层膜应力

采用直流磁控溅射技术制备了厚度约100 nm的W,WSi2,Si单层膜和周期约为20 nm,Si膜层厚度与周期的比值为0.5的W/Si,WSi2/Si周期多层膜.利用台阶仪对镀膜前后基底表面的面形进行了测试,计算并比较了不同膜系的应力值.结果表明:W单层膜表现出较大的压应力,而W/Si周期膜则表现为张应力.WSi2单层...     

CnH2n(n=2,3,4)与BX3(X=H,F,Cl)作用的DFT研究

用量子化学的密度泛函理论方法对BX3(X=H,F,Cl)与烯烃CnH2n(n=2,3,4)形成的复合物进行了研究,结果表明,复合物的构型皆为BX3位于烯烃π键的上方,并且偏向氢原子数较多的碳原子一侧.C-C双键中的π电子通过向BH3中B的空p轨道转移电子而形成复合物,但BF3和BCl3与烯烃分子只是通过微弱的分子间作用力结合,复合物的形成使分子的振动光谱随作用的强弱而出现一定的红移现象.     

中重核14.5MeV (n,2n),(n,3n)反应截面的系统学计算

本文从中子核反应机制出发,讨论(n,2n),(n,3n)反应过程,给出约化截面的计算公式.按照系统学方法计算z=58—83的53个中重核的14.5MeV (n,2n),(n,3n)反应截面,计算结果与实验值符合较好.     

Single-phase Bi2+x(Ca,Sr) n+1 Cu n O2n+4+δ, n = 0, 1, 2, 3 AND ∞, and some substitutional DERIVATIVES

The preparation, structure and properties of five members of the homologous series Bi_2+x(Ca,Sr) _n+1 Cu _n O_2n+4+δ are discussed, namely for n = 0, 1, 2, 3 and ∞. The two end members are insulating phases with a fixed oxygen stoichiometry but the members n = 1, 2 and 3 are superconducting phases with T_c depending on the calcium to strontium ratio and on oxygen stoichiometry as determined by annealing temperature and oxygen partial pressure. Maximum zero resistance T_c 's obtained are n = 1: 76 K, n = 2: 91 K and n = 3: 106 K. The effects of Pb-substitution in n = 2 and n = 3 are discussed with particular reference to the stabilisation of the latter phase. Rare-earth substitution is shown to raise T_c for n = 2 to at least 101 K without the introduction of the n = 3 phase.     

Excitation of isomeric states in the (γ,n), (n, 2n), and (γ, 2n) reactions on the 113In nucleus

The induced-activity method was used to measure the isomeric ratio of the yields of the (γ, n), (n, 2n), and (γ, 2n) reactions on the ¹¹³In nucleus. The energy dependence of the isomeric ratios of the yields of the photonuclear reactions ¹¹³In(γ, n)^112m,g In and ¹¹³In(γ, 2n)^111m,g In is studied in the energy range of 12–35 MeV.     

93Nb(n,2n)92mNb反应截面测量

用活化法以^27Al(n,α)^24Na反应截面为中子注量标准，对14MeV能区中子引起的^93Nb(n,2n)^92mNb反应截面进行了测量。中子能量由硅探测器法测定。     

(n,2n)反应同质异能态截面比

在统计理论及考虑角动量守恒的激子模型的基础上,运用Monte Carlo方法计算(n,20)反应同质异能态截面比. 以⁵⁹Co(n,2n)⁵⁸Co、⁹³Nb(n,2n)⁹²Nb和¹⁸¹Ta(n,2n)¹⁸⁰Ta的3个反应道为例,计算从其阈能到20MeV能区的同质异能态截面比,并和已有实验数据做了比较,结果符合较好. 这表明本文提供的方法是计算(n,2n)反应同质异能态截面比的一种有效方法.     

(n,n)-(2n, 0)碳纳米管异质结的扭转力学特性

相近直径的锯齿型和扶手椅型碳纳米管可以共轴组合形成5-7碳环交替出现的柱形对称异质结. 本文利用分子动力学方法研究了直径相近且等长锯齿型和扶手椅型碳纳米管形成的(n, n)-(2n, 0)结在扭转过程中的扭矩和轴向应力随扭转角度的变化规律以及应力传递过程. 研究发现, (n, n)-(2n, 0)结扭转应变在达弹性限度内不会产生轴向应力, 该效应对基于碳纳米管扭转特性的纳米振荡器件的设计具有重要意义.     

Theoretical studies on the structures and absorption spectra of–C n R2n+1(R = H,F; n = 1, 2) substituted 5-(2-pyridyl) pyrazolate boron complexes

The molecular structures, electronic structures and absorption characters of–CH₃,–C₂H₅,–CF₃,–C₂F₅ substituted 5-(2-pyridyl) pyrazolate boron complexes were presented by density functional theory (DFT). The ground state structures of the title complexes were optimised at B3LYP/6-31G* level. In addition, a time dependent density functional theory (TD-DFT) method is applied to investigate the properties of absorption spectra and electronic transition mechanism which were based on the ground state geometries. The results show that the chemical bond formed between nitrogen in the pyridyl ring and boron can be attributed to coordination effect. The boron centre has a typical tetrahedral geometry with the adjacent atoms. The calculated absorption wavelengths for–CF₃,–C₂F₅ substituted 5-(2-pyridyl) pyrazolate boron complexes are in good agreement with the experimental data.     

硅团簇Si+n(n=1-3)注入Si单晶性质的研究

利用硅团簇Si+n(n=1-3)注入Si单晶, 在Si单晶内形成一些单空位和双空位, 通过其光吸收谱观察到了带电状态为V02的双空位缺陷, 以及团簇效应对缺陷的影响, 正电子湮灭及TRIM程序模拟计算都表明团簇效应的存在.     

88Y(n,2n)反应截面研究

本工作用相同复合系统的核反应替代法获得了入射中子能量在10.3MeV到17.4MeV区间不稳定靶核⁸⁸Y(n,2n)核反应截面,并把该结果同我们的理论计算结果及Prestwood等人的实验和理论计算结果进行了比较,比较结果表明这种替代测量法值得研究.     

In-plane London penetration depths near the critical temperature of Tl2Ba2Ca n−1Cu n O2n+4 and (Bi,Pb)2Sr2Ca n−1 Cu n O2n+4 (n=2,3)

From isothermalM(H) curves nearT _c , measured on polycrystalline Tl₂Ba₂Ca _n–1Cu _n O_2n +4 and (Bi, Pb)₂Sr₂Ca _n–1Cu _n O_2n+4 (n=2,3) samples, we deduce the in-plane penetration depths _ab as functions of temperature. An estimate according to the BCS weak-coupling clean-limit fit, which produces the data nearT _c very well, yields _ab(0)=3100 Å, 2320 Å 2210 Å, and 1960 Å for Bi₂Sr₂CaCu₂O₈, Bi_1.6Pb_0.4Sr₂Ca₂Cu₃O₁₀, Tl₂Ba₂CaCu₂O₈, and Tl₂Ba₂Ca₂Cu₃O₁₀, respectively. A comparison between strong-coupling and weak coupling fitting curves clearly favours the weak-coupling temperature dependence of _ab nearT _c .     

~(50,48,46)Ti的(n,p)(n,α)和~(58)Ni的(n,2n)(n,p)反应截面的测量

本文叙述了从13.50 MeV到14.81 MeV中子能区用活化法相对~(21)Al(n,α)~(24)Na的反应截面,对~(50)Ti(n,α)~(47)Ca、~(48)Ti(n,p)~(48)Sc、~(46)Ti(n,p)~(46)Sc、~(58)Ni(n,2n)~(57)Ni、~(58)Ni(n,p)~(58m+g)Co五个反应截面的测量。并将所得的结果和其他作者的结果进行了比较。     

50,40,46的(n,p)(n,α)和58Ni的(n,2n)(n,p)反应截面的测量

本文叙述了从13.50MeV到14.81MeV中子能区用活化法相对²⁷Al(n,α²⁴Na的反应截面,对⁵⁰Ti(n,α)⁴⁷Ca、⁴⁸Ti(n,p)⁴⁸Sc、⁴⁶Ti(n,p)⁴⁶Sc、⁵⁸Ni(n,2n)⁵⁷Ni、⁵⁸Ni(n,p)^58m+gCo五个反应截面的测量.并将所得的结果和其他作者的结果进行了比较.     

New data on (γ, n), (γ, 2n), and (γ, 3n) partial photoneutron reactions

Systematic discrepancies between the results of various experiments devoted to determining cross sections for total and partial photoneutron reactions are analyzed by using objective criteria of reliability of data in terms of the transitional photoneutron-multiplicity function F _i = σ(γ, in)/σ(γ, xn), whose values for i = 1, 2, 3, ... cannot exceed by definition 1.00, 0.50, 0.33, ..., respectively. It was found that the majority of experimental data on the cross sections obtained for (γ, n), (γ, 2n), and (γ, 3n) reactions with the aid of methods of photoneutron multiplicity sorting do not meet objective criteria (in particular, F ₂ > 0.50 for a vast body of data). New data on the cross sections for partial reactions on ¹⁸¹Ta and ²⁰⁸Pb nuclei were obtained within a new experimental-theoretical method that was proposed for the evaluation of cross sections for partial reactions and in which the experimental neutron yield cross section σ ^expt(γ, xn) = σ(γ, n) + 2σ(γ, 2n) + 3σ(γ, 3n) + ..., which is free from problems associated with determining neutron multiplicities, is used simultaneously with the functions F _i ^theor calculated within a combined model of photonuclear reactions.