Investigation of neutron induced reactions on ^23Na by using Talys1.4

The neutron induced reactions on ^23Na are investigated by using the Talys1.4 program. The calculated results for the ^23Na（n, 2n）22Na reaction are found to agree with the experimental results. The cross sections of the residues of the（n, n）,（n, γ）,（n, p）, and（n, np） channels in the reactions are presented, and at the same time, the neutron induced reactions on22 Ne are also investigated.     

Na-Ne混合气体扩散系数的计算

用面积分方法计算钠原子与氖原子间的相互作用势,根据计算扩散系数的Chapman-Enskog理论,文中计算了Na-Ne混合气体在温度200～700K范围内的扩散系数.计算结果与已有的实验结果符合得相当好.     

(ZnSe)n(n=1,2)团簇结构及ZnSe分子热力学性质的理论计算

用密度泛函B3LYP方法、6-311 G基组对(ZnSe)n(n=1,2)分子体系进行了理论研究,得到(ZnSe)n(n=1,2)分子体系的基态电子状态的平衡几何Re、谐振频率、偶极矩和离解能De及不同温度、压力下的热力学函数值;设用总能量中的电子和振动能量近似代表ZnSe分子处于固态时的能量,用总熵中的电子和振动熵近似代表ZnSe分子处于固态时的熵,进而计算了Zn与Se反应的ΔH0、ΔS0、ΔG0,并由此计算出不同温度的反应平衡常数Kp.结果表明:在298~1150 K温度范围内,Zn与Se反应的自由能值均为负,且随着温度的升高,ΔG0值负的越多,表明在这个温度范围内反应能自发发生,而且自发趋势随温度的升高逐渐增大;平衡常数逐渐减小,即反应进行程度随温度的升高逐渐减小;ZnSe分子材料的导电性随压力增大而增强.     

Quasi-SU(3) truncation scheme for even–even sd-shell nuclei

The quasi-SU(3) symmetry was uncovered in full pf and sdg shell-model calculations for both even–even and odd–even nuclei. It manifests itself through a dominance of single-particle and quadrupole–quadrupole terms in a Hamiltonian used to describe well-deformed nuclei. A practical consequence of the quasi-SU(3) symmetry is an efficient basis truncation scheme. In [C.E. Vargas et al., Phys. Rev. C 58 (1998) 1488] it is shown that when this type of Hamiltonian is diagonalized in an SU(3) basis, only a few irreducible representations (irreps) of SU(3) are needed to describe the yrast band, the leading S=0 irrep augmented with the leading S=1 irreps in the proton and neutron subspaces. In the present article the quasi-SU(3) truncation scheme is used, in conjunction with a “realistic but schematic” Hamiltonian that includes the most important multipole terms, to describe the energy spectra and B(E2) transition strengths of ^20,22Ne, ²⁴Mg and ²⁸Si. The effect of the size of the Hilbert space on both sets of observables is discussed, as well as the structure of the yrast band and the importance of the various terms in the Hamiltonian. The limitations of the model are explicitly discussed.     

(HgSe)n(n=1~6)团簇结构和性质的密度泛函研究

本工作采用LANL2DZ赝势基组、B3LYP方法对(HgSe)n(n=1~6)团簇进行了结构优化、自然键原子轨道和频率计算,得到(HgSe)n(n=1~6)团簇基态的平衡几何结构、电子状态、垂直电离势、垂直电子亲和势、偶极矩、三个基本热力学函数等相关性质,并系统分析了该团簇的几何构型、原子的净电荷布局、前沿分子轨道特征。结果表明：基态稳定结构(HgSe)2为平面四边形,(HgSe)n(n=3~6)为笼状结构,且稳定顺序为(HgSe)5>(HgSe)4>(HgSe)6>(HgSe)2>HgSe>(HgSe)3,极性顺序为：(HgSe)4>HgSe>(HgSe)3>(HgSe)5>(HgSe)6>(HgSe)2,(HgSe)6、(HgSe)2分子空间结构的对称性较好。(HgSe)n(n=1~6)团簇各体系都有较好的电子供体及受体等活性部位,随着n增大轨道离域现象明显,利于电子的转移,导电性增强。     

(HgSe)_n(n=1～6)团簇结构和性质的密度泛函研究

本工作采用LANL2DZ赝势基组、B3LYP方法对(HgSe)n(n=1~6)团簇进行了结构优化、自然键原子轨道和频率计算,得到(HgSe)n(n=1~6)团簇基态的平衡几何结构、电子状态、垂直电离势、垂直电子亲和势、偶极矩、三个基本热力学函数等相关性质,并系统分析了该团簇的几何构型、原子净电荷布局、前沿分子轨道特征.结果表明:基态稳定结构(HgSe)2为平面四边形,(HgSe)n(n=3~6)为笼状结构,且稳定顺序为(HgSe)5(HgSe)4(HgSe)6(HgSe)2HgSe(HgSe)3,极性顺序为:(HgSe)4HgSe(HgSe)3(HgSe)5(HgSe)6(HgSe)2,(HgSe)6和(HgSe)2分子空间结构的对称性较好.(HgSe)n(n=1~6)团簇各体系都有较好的电子供体及受体等活性部位,随着n增大轨道离域现象明显,利于电子的转移,导电性增强.     

CsI:Na(CsI:Tl)荧光透过率和对X射线的转换因子

在建立模型的基础上,较为全面地分析了CsI:Na(CsI:Tl)X射线转换屏的荧光透过率及对X射线的转换因子,明确了转换因子与X光子能量、转换屏厚度、衬底反射率、荧光吸收系数之间的函数关系.计算表明,荧光透过率(及转换因子)与衬底反射率和1/(σL)值有较强的关系,为有较高的荧光透过率,实际制作的CsI:Na转换屏的1/(σL)值应在10以上,最好能达到30~40.在相同情况下,反射方式的转换因子高于透射方式.用增加厚度来提高转换因子时应考虑荧光透过率降低的负面影响.可选择适当的CsI:Na(CsI:Tl)厚度使转换因子最佳.     

富勒烯衍生物C60(CF3)n(n=2,4,6,10)几何结构和电子性质变化规律的密度泛函研究

采用密度泛函理论中的广义梯度近似对C60(CF3)n (n=2,4,6,10)几何结构和电子性质的变化规律进行了计算研究.发现在C60(CF3)4可能稳定存在的三种同分异构体中,具有p-p-p加成方式的衍生物热力学性质最为稳定;在C60(CF3)6可能稳定存在的三种同分异构体中,具有p-p-p-m-p加成方式的衍生物热力学性质最为稳定.对C60(CF3)2,C60(CF3)4,C60(CF3)6和C60(CF3)10四种加成衍生物的几何结构分析可知:随着CF3加成个数的增加,C60中的C-C平均键长逐渐变大,笼子与CF3之间连接键CC60-CCF3逐渐变大.对它们的电子结构分析可知,随着CF3加成数目的增多,反应热几乎是线性增加.而C60(CF3)n(n=2,4,6,10)分子的平均反应热在n=6处为极大值,说明C60(CF3)6应该是最容易得到的加成产物.由Mulliken电荷可知,加成的CF3个数越多,CF3与笼子的相互作用也就越强,每个CF3转移到笼子上电荷数也就越多.C60(CF3)n的自旋聚居数分布表明它们均为闭壳层结构.最后,从CF3对分子的前线轨道贡献可知,四种分子的得电子情况和失电子情况均发生在碳笼本身,并不随着CF3个数的增加而发生明显的改变.     

Ge(SiO2)n团簇结构和电子性质的密度泛函理论研究

采用密度泛函理论中的广义梯度近似(GGA)对Ge(SiO2)n (n = 1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算。 结果表明,Ge(SiO2)n的最低能量结构是在(SiO2)n端位O原子以及近邻端位O原子的Si原子上吸附一个Ge原子优化得到;随着锗原子数的增加,增加的锗原子易与原来的锗原子形成锗团簇。掺杂锗原子后团簇的能隙比(SiO2)n团簇的能隙小,当多个Ge原子掺杂到(SiO2)3团簇时,其能隙随着Ge原子个数的增加出现了振荡,Gem(SiO2)3的能隙从可见光区到近红外光区变化。二阶能量差分、分裂能表明Ge(SiO2)2和Ge(SiO2)5团簇是稳定的。     

中小尺寸CdS和CdTe团簇结构与电子性质的第一性原理研究

基于密度泛函理论(DFT)的第一性原理方法(DMOL3程序),在广义梯度近似(GGA)下,计算了中小尺寸II~VI族(CdS)n和(CdTe)n团簇的基态结构、最高占据轨道(HOMO)和最低未占据轨道(LUMO)的能隙、结合能等,比较了(CdS)n和(CdTe)n两种团簇的基态结构,能隙与结合能随尺寸变化关系的差异等.     

(p,n)和(p,2n)反应激发函数的系统学研究

从普朗克(Planck)黑体辐射公式和实验测量数据出发,采用唯象的方法提出了包含两个可调参量,入射质子能量从阈能到150MeV,靶核质量数在44相似文献   

Diagnostics of Tin Plasma Produced by Visible and IR Nanosecond Laser Ablation

We present the optical emission spectroscopic studies of the Tin (Sn) plasma, produced by the fundamental (1064 nm) and second (532 nm) harmonics of a Q switched Nd: YAG pulsed laser having pulse duration of 5 ns and 10 Hz repetition rate which is capable of delivering 400 mJ at 1064 nm, and 200 mJ at 532 nm using Laser Induced Breakdown Spectroscopy (LIBS). The laser beam was focused on target material by placing it in air at atmospheric pressure. The experimentally observed line profiles of four neutral tin (Sn I) lines at 231.72, 248.34, 257.15 and 266.12 nm were used to extract the electron temperature (T_e) using the Boltzmann plot method and determined its value 6360 and 5970 K respectively for fundamental and second harmonics of the laser. Whereas, the electron number density (N_e) has been determined from the Stark broadening profile of neutral tin (Sn I) line at 286.33 nm and determined its value 5.85 x 10¹⁶ and 6.80 x 10¹⁶cm^–3 for fundamental and second harmonics of the laser respectively. Both plasma parameters (T_e and N_e) have also been calculated by varying distance from the target surface along the line of propagation of plasma plume and also by varying the laser irradiance. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Size-induced effect on cathode luminescence spectra of CsI(Na) and CsI(Tl) crystals

We investigated the cathode luminescence characteristics of CsI(Na)and CsI(Tl)crystals by the spectrum and structure properties at room temperature.We fabricated three different sizes of CsI(Na)and CsI(Tl)crystals and measured their luminescence spectra under cathode rays.We found that CsI(Na)cathode luminescence peaks appear at 420 and 305 nm,and CsI(Tl)cathode luminescence peaks are 540 and 410 nm,the grain size affects CsI(Na)luminescence significantly,and the Na-related420 nm luminescence intensified relatively when the average grain size reaches~20μm,which becomes weak when the grain size is down to nano-scale.But the cathode luminescence spectra of CsI(Tl)crystals with different size have no obvious changes.Our explanations for these phenomena are that the different impurities in the same host material CsI lead to different luminescence mechanisms.These cathode luminescence characteristics indicate the suitability of CsI(Na)and CsI(Tl)crystals to match photomultiplier tube for large area crystal detector development.     

(LiH)_n(n=1～5)团簇与NH_3反应的密度泛函理论研究

采用密度泛函理论中杂化密度泛函B3LYP/6-311G(d,p)方法,对(LiH)_n(n=1～5)团簇结构进行计算,得到最稳定构型,并计算分析其与NH_3的反应机理.对各反应的中间体和过渡态进行频率分析和内禀反应坐标(IRC)计算,以验证反应的正确性.用QCISD/6-311G(d,p)方法计算各驻点的单点能,得到能量信息.结果表明:各反应所释放H_2中的两个氢原子分别来源于NH_3和(LiH)_n(n=1～5)团簇.弱化N-H键的作用有利于反应能垒的降低,是反应脱氢的关键.LiH团簇尺寸变化对反应能垒没有太大影响.     

Conservation Laws of K(m, n) and mK(m, n) Equations

Based on the rank analysis method, algorithmization idea, and symbolic computation, in this paper we have presented a method to construct the conservation laws for nonlinear evolution equations. The polynomial conservation laws for K (n 2, n) equations and mnK(m, n) equations are found by using of this approach and some new results have been obtained.     

碱金属团簇碰撞动力学研究

采用距离相关紧密束缚的分子动力学模型 ,研究了钠原子团簇的碰撞动力学行为 .研究得出 ,对Na6(3D) +Na8系统 ,碰撞参数为b =9a0 时 ,对应于深度非弹性碰撞过程 (DIC) ,在b =13a0 时 ,则对应于准弹性碰撞过程 .另外 ,得到碰撞过程中存在转动 ,其能量大小与碰撞能量Eproj/n以及碰撞参数b均有关系 .随着Eproj/n的增大 ,相对转动减小 ;随着b的变化 ,转动能量先增大后减小 .在b =7a0 时转动最大 ,最大转动能量可达总能量的十分之一 .     

Measurement of(n,α)and(n,2n)reaction cross sections at a neutron energy of 14.92±0.02 MeV for potassium and copper with uncertainty propagation

Experimentally measured neutron activation cross sections are presented for the ⁶⁵Cu(n,0)^62mCu,⁴¹ K(n,a)^38Cl,and ⁶⁵Cu(n.2n)⁶⁴Cu reactions with detailed uncertainty propagation.The neutron cross secions were measured at an incident energy of 14.92±0.02 MeV,and the neutrons were based on the(d,n)a fusion reaction.The ²⁷ Al(n,a)²⁴Na reaction was used as a reference reaction for the normalization of the neutron flux.The pre-calib-rated lead-shielded HPGe detector was used to detect the residues'γ-ray spetra.The data from the measured cross sections are compared to the previously measured cross sections from the EXFOR database,theoretically calculated cross sections using the TALYS and EMPIRE codes,and evaluated nuclear data.     

Conservation Laws of K（m,n） and mK（m,n） Equations

Based on the rank analysis method, algorithmization idea, and symbolic computation, in this paper we have presented a method to construct the conservation laws for nonlinear evolution equations. The polynomial conservation laws for K (n 2,n) equations and mK (m,n) equations are found by using of this approach and some new results have been obtained.     

Atomic layer epitaxy of AlP and (AlP)n(GaP)n superlattice using ethyldimethylamine alane as a new aluminum source

Atomic layer epitaxy (ALE) of AlP was realized using ethyldimethylamine alane (EDMAAl) as a new Al source. Self-limiting growth of AlP took place at one and two monolayers per ALE cycle. Secondary ion mass spectroscopy revealed that the amounts of incorporated impurities (carbon, hydrogen and oxygen) in ALE-grown AlP layers was greatly suppressed by using the new Al source, to nearly the same levels as in high-quality MOVPE-grown layers. We also achieved the successful ALE growth of (AlP)_n(GaP)_n short-period superlattices (SLs), taking advantage of the overlapping temperature windows of ALE-GaP and ALE-AlP. X-ray diffraction measurements showed reasonably good interface abruptness of SLs as low as 3. The PL emission peak from SLs involving Al-containing layers was observed in ALE growth for the first time.