Splitting rules for the 2nd hierarchy structure of the electronic spectra of 2D FC(n) quasicrystals

On the basis of our former work and by means of the decomposition-decimation method, we study the splitting rules for the second hierarchy of the electronic energy spectra for two-dimensional Fibonacci-class quasicrystals with one kind of atom and two bond lengths. It is found that every line of the sub-spectra for n x n and (n + 1) x (n + 1) clusters of FC(n) splits according to the type Y_(n-1)-2-1 and type Y _n-2-1 respectively. The one for n x (n + 1) clusters of FC(n) consists of three sub-subbands when , and five sub-subbranches when . The general formulae of the number of energy levels for the spectra of the second hierarchy are obtained. The analytical results are confirmed by numerical simulations.Received: 18 March 2004, Published online: 23 July 2004PACS: 71.23.Ft Quasicrystals - 63.90. + t Other topics in lattice dynamics (restricted to new topics in section 63) - 33.70.Jg Line and band widths, shapes, and shifts     

Band rules for the frequency spectra of three kinds of aperiodic photonic crystals with negative refractive index materials

By means of the theory of electromagnetic wave propagation and transfer matrix method, this paper investigates the band rules for the frequency spectra of three kinds of one-dimensional (1D) aperiodic photonic crystals (PCs), generalized Fibonacci GF(p,1), GF(1,2), and Thue--Morse (TM) PCs, with negative refractive index (NRI) materials. It is found that all of these PCs can open a broad zero-? gap, TM PC possesses the largest zero-? gap, and with the increase of p, the width of the zero-? gap for GF(p,1) PC becomes smaller. This characteristic is caused by the symmetry of the system and the open position of the zero-? gap. It is found that for GF(p,1) PCs, the possible limit zero-? gaps open at lower frequencies with the increase of p, but for GF(1,2) and TM PCs, their limit zero-? gaps open at the same frequency. Additionally, for the three bottom-bands, we find the interesting perfect self-similarities of the evolution structures with the increase of generation, and obtain the corresponding subband-number formulae. Based on 11 types of evolving manners Q_i(i=1,2,....,11) one can plot out the detailed evolution structures of the three kinds of aperiodic PCs for any generation.     

2-F-环氧丁烷与几种生物小分子间的赝氢键结构

采用密度泛函B3LYP(Becke,three-parameter,Lee-Yang-PaH)/6-311++G**和HF(Hartree Fock)/6-311++G**方法,从理论上探讨了2-F-环氧丁烷分别与几种常见而重要的生物小分子咪唑(Iminazole)、噻唑(Thiazole)和恶唑(Oxazo1e)等分子间的弱相互作用,发现分子间同时存在N…H常规氢键和C-F…H-C赝氢键结构.弱相互作用能计算表明3个复合物的相对稳定性相当.计算结果表明,在C-F…H-C赝氢键结构中,与电子的直接供体F密切相关的共价键C-F键长增大,伸缩振动的频率红移,而作为电子受体的H-C基团,其C-H键伸缩振动光谱蓝移;另外,电子密度拓扑性质表明C-F…H-C赝氢键的共价性及离子性均与常规氢键相当.     

Neutron-neutron scattering length from a comparison of the 2H(p,n) 2p and 2H(n,p) 2n reactions

A study of the reaction ²H(p,n)2p is reported which resolves the discrepancy among the values of the ¹S₀ n-n scattering length deduced from the reaction ²H(n,p)2n. Our value a_n = −16.7^+2.6_−3.0fm is consistent with results from the ²H(π⁻, 2n)γ and ³H(d,³He)2n reactions.     

Structures,vibrational spectra,and relative energetics of FC(O)ONO and FC(O)NO2 isomers at DFT and ab initio levels

The structural and vibrational parameters of FC(O)ONO and FC(O)NO₂ isomers were examined theoretically using the B3LYP/6-311+G(3df) and CCSD(T)/6-311G(d) methods. Four conformers of FC(O)ONO isomer and one FC(O)NO₂ isomer are found here. Among them, the trans–cis and cis–cis FC(O)ONO configuration are new conformers. The energetics were refined with G3//B3LYP and CBS-QB3 calculations. The trans–trans conformer of the FC(O)ONO isomer is found to be the lowest energy structure, with an estimated heat of formation of ?104.9 kcal mol^?1 at 0 K as determined from CBS-QB3 theory. The next lowest structure is the cis–trans FC(O)ONO lying 1.7 kcal mol^?1 above the trans–trans structural form. The highest energy structure is the FC(O)NO₂ isomer with a predicted heat of formation of ?84.8 kcal mol^?1. A comparison of the relative stability of the FCNO₃ isomers with the isomers of ClCNO₃ shows that the Cl analogues follow the same pattern of stability, as do the F isomers. However, the chlorine isomers are unstable relative to their fluorine analogues.     

Change in adsorption bond length with coverage for KAl(111)

The local bond geometry of K adsorbed on Al(111) at low temperature has been studied by photoelectron diffraction (PED) as a function of K coverage. It is found that K atoms occupy on-top sites in the coverage range 0.05-0.4 monolayer and that the KAl bond length increases by 0.17 Å over this coverage range. The reliability of this result is supported by PED studies of the (√3 × √3)R30° structures formed by adsorption of one-third monolayer Na and K at 300 K, and K at 150 K, which give results in quantitative agreement with previous structure determinations by SEXAFS and LEED.     

Rb（7^2D）态与基态K原子的碰撞能量转移

Ｋ－Ｒｂ混合蒸汽中，使用Ｒｂ光谱灯和染料激光器，将基态Ｒｂ原子二步激发到７＾２Ｄ态用荧光法测量了过程Ｒｂ（７＾２Ｄ）＋Ｋ（４Ｓ）→Ｒｂ（５Ｓ）＋Ｋ（７Ｓ，５Ｄ），的碰撞转移截面，Ｋ７Ｓ，５Ｄ对Ｒｂ７＾２Ｄ的荧光比中，含Ｋ７Ｓ＾←→５Ｄ碰撞转移的影响，第二个实验可以消除这个影响，利用Ｋ光谱灯和染料激光器产生Ｋ７Ｓ或５Ｄ态，探测Ｋ７Ｓ（５Ｄ）对５Ｄ（７Ｓ）的荧光比，Ｒｂ７Ｄ→Ｋ７Ｓ，５Ｄ碰撞转移截面（     

Cu吸附(SiO_2)_n(n=1—8)团簇几何结构和电子性质的密度泛函研究

运用密度泛函理论下的广义梯度近似和交换关联函数对Cu吸附(SiO2)n(n=1—8)团簇的几何结构、电荷分布、稳定性和电子性质进行了较详细的研究,结果表明:Cu原子易于和带有悬挂键的Si原子作用并形成"铜岛膜";Cu吸附(SiO2)n团簇后Si原子失去电子能力减弱,O原子得到电子能力增强;Cu(SiO2)n(n=1—8)团簇与(SiO2)n(n=1—8)主体团簇稳定性上具有相似性,吸附Cu后团簇能隙明显降低,并接近近红外区域.     

New attempt to determine the n-n scattering length with the 2H(n, np)n reaction

The n-n final-state interaction (FSI) was investigated via the 2H(n, np)n reaction at 25 MeV, using a geometry which enables the simultaneous observation of n-p quasifree (QFS) scattering. The data were analyzed with Monte Carlo simulations based on rigorous Faddeev calculations with realistic nucleon-nucleon potentials. The value of a(nn) deduced from the absolute yield in the FSI peak is -16.27+/-0. 40 fm while the relative data, normalized in the QFS region, give -16.06+/-0.35 fm. Thus our results differ from the "recommended" value of a(nn) = -18.5+/-0.3 fm by more than 5 standard deviations.     

A bond orbital model investigation of the surface electronic energy structure of Si(111)

Intrinsic surface states for the Si(111) surface are investigated using the Bond Orbital Model. The semi-infinite crystal is simulated by gradually increasing the number of layers until the convergence is achieved. Total density of states are presented for unrelaxed, relaxed and the hydrogen chemisorbed Si(111) surfaces. The effect of the (2 × 1) reconstruction on the dangling bond surface state is also investigated. The results are in excellent agreement with photoemission experiments.     

电荷对Cu2n±(n=0,1,2)分子离子的势能函数和能级的影响

用密度泛函B3LYP /LANL2DZ方法对Cu2n±(n=0,1,2)分子离子进行理论研究.结果表明:Cu2,Cu+2,Cu-2,Cu22-能稳定存在,基电子状态分别是:1Σg+(Cu2),2Σg(Cu2+),2Σu(Cu-2),1Σg(Cu22-),Cu-2和Cu22-的势能函数呈明显的‘火山态' 型.导出了相应的分子离子的解析势能函数、光谱数据和力常数,而Cu22+不能稳定存在;同时讨论了电荷对势能函数和能级的影响.     

三价原子的非相对论能级结构理论

本文以原子结构的拉卡方法为基础,从三价原子的拉卡基出发,反复利用三个角动量耦合的基本关系以及3j、6j、9j符号的性质,具体推导了(n1 l1)(n2 l2)(n3l3)和(n1 l1)2(n3l3)组态下三价原子非相对论哈密顿矩阵元的计算式,除径向部分用Slater-Condon径向积分表示以外,完成了所有的角向积分与自旋求和;简要举例说明了如何利用该矩阵元计算式推导三价原子非相对论谱项能量表达式以及利用变分原理确定其中的Slater-Condon径向积分,从而求出具体的谱项能量数值.可以说,本文已建立起三价原子非相对论性能级结构的一般理论.     

The 2H(n,p)2n reaction at 50 MeV and the neutron-neutron scattering length

The proton energy spectrum from the deuteron break-up induced by 50 MeV neutrons has been measured with a broad-range magnetic analyzer followed by a 200-proportionalcounter array and a plastic scintillation counter at the mean proton angle of 3.8° in the lab system. The measured spectrum was compared with the theoretical one calculated as a function of the neutron-neutron scattering length a_nn on the basis of the impulse approximation. From this comparison, a_nn = − 21.7 ± 1.2 fm was extracted at the effective range of 2.60 fm.     

Ga_(2n)(n=1～4)团簇自旋极化机理的密度泛函理论研究

利用基于密度泛函理论的第一性原理方法,在广义梯度近似(GGA)下对Ga_(2n)(n=1～4)团簇进行了几何结构优化和结合能计算,并对其电子结构及成键特性进行了分析.结果表明,Ga_2,Ga_4团簇的基态都是自旋极化态,Ga_6团簇的能量局域极小的八面体结构也具有自旋极化;这些团簇的最外层分子轨道的空间分布是对称的,最外层分子轨道之间的能量相差很小,最外层分子轨道的近简并引起了自旋极化;对称性较高的团簇容易形成近简并的最外层分子轨道.     

Polarization effects in ionizing thermal energy collisions of laser-excited Ne(3p 3 D 3) atoms with Ar atoms

Using transverse and longitudinal excitation of a collimated metastable Ne(3s ³ P _2.0) beam with average velocities of 500, 800, and 1,200 m/s by means of a single mode dye laser on the²⁰Ne(3s ³ P ₂→3p ³ D ₃) transition, we have investigated ionizing collisions of polarized Ne(3s ³ P ₂) and Ne(3p ³ D ₃) atoms with Ar atoms. The product electrons were energy analyzed with high resolution (9–25 meV). The resulting Ne(3p ³ D ₃) electron spectra exhibit a strong dependence on the three types of laser polarization (π _∥,π_⊥, σ_?), chosen to prepare the excited atoms. In contrast, the Ne(3s ³ P ₂) spectra are only weakly dependent on polarization. Detailed model calculations have been carried out for the Ne(3p)+Ar cross sections, using computed excited-state potential curves, semi-empirical ionic potentials, and local autoionization width functions. A semiclassical closecoupling method is applied to describe the evolution of the polarized collision system in the coupled entrance channels. It is found that a single autoionization widthΓ(R) is not sufficient to describe the measured polarization effects properly. The dependence ofΓ on the initial and final state is expressed in terms of few reduced electronic transition matrix elements, which are determined by comparison of measured and calculated total cross sections and Ar⁺(² P _3/2)/Ar⁺(² P _1/2) branching ratios for ionizing collisions of the various Ne(3pJ=1,2,3) multiplet states with Ar. The matrix elements corresponding to Ar(3pσ)→Ne(2pσ) electron transfer during autoionization are found to dominate, but Ar(3pπ)→Ne(2pπ) transfer has also to be included. The resulting calculated electron spectra reproduce the measured polarization effects in a semi-quantitative way.     

Structure,electronic properties and vibrational spectra of (MgF2)n clusters through a combination of genetic algorithm and DFT-based approach

In this article, we look at the option of using a stochastic optimisation technique, namely genetic algorithm (GA) in association with density functional theory (DFT) to find out the global minimum structures of (MgF₂)_n clusters with the range of n being between 2 and 10. To confirm whether the structures are indeed the acceptable ones, we go on to evaluate several properties like IR spectroscopic modes, vertical excitation energy, cluster formation energy, vertical ionisation potential and the HOMO–LUMO gap. We stress on the fact that an initial estimation of structure using GA, on two empirical potentials (with and without inclusion of polarisation), leads to a very quick convergence to structures which are quite close to the structures obtained from quantum chemical calculations done from the outset, such as using a DFT calculation. The general structural trend of these systems to form three-dimensional networks is also clear from our study. The lowest energy isomers of these clusters show preference for four-membered Mg₂F₂ and six-membered Mg₃F₃ rings. In the IR spectra of (MgF₂)_n clusters, a blueshift of the Mg–F symmetric stretch and a redshift of asymmetric Mg–F stretching as n increases are obtained.     

Experimental determination of the electron screening potential energy for the d(d, n)3He Reaction in ZrD2 and D2O in the ultralow energy region

This work is devoted to measuring of the values of the astrophysical S-factors and electron screening potential energy for a d(d,n)³He reaction occurring at ultralow energies in zirconium deuteride ZrD₂ (3.5–7.0 keV) and heavy water D₂O (2.2–6.0 keV). The experiment was performed on the Hall pulsed plasma accelerator at the TPU Nuclear Physics Institute (Tomsk) with ZrD₂ and D₂O targets produced by the magnetron sputtering of zirconium in a deuterium environment and heavy water freezing-out on a copper support, respectively. A χ ² analysis of the dependence of the neutron yields and astrophysical S-factors for the dd reaction on the deuteron collision energy E revealed that the upper bounds of the electron screening potential energy for interacting deuterons in ZrD₂ and D₂O and of the astrophysical S-factors at the deuteron collision energy E = 0 were U _e (ZrD₂) < 30 eV, U _e (D₂O) < 25 eV, S(0) = (57.2 ± 3.9) keV · b (ZrD₂), S(0) = (58.6 ± 3.6) keV · b (D₂O) at the 90% confidence level.     

Decrease in the bond energy of arsenic atoms on the GaAs(100)-(2×4)/c(2×8) surface due to the effect of adsorbed cesium

It has been found experimentally that the bond energy of arsenic atoms on the GaAs(100) surface decreases under the influence of adsorbed cesium. This is manifested in the disordering of the As-stabilized surface and in a decrease of ～(100 K in the temperature of the transition to the Ga-stabilized (100)GaAs(4×2)/c(8×2) surface. This effect is caused by the redistribution of the valence electron density between the arsenic atoms in the upper layer and the gallium atoms in the lower-lying layer as a result of charge transfer from the electropositive adsorbate to the semiconductor. In combination with the analogous effect of a decrease in the bonding energy of gallium atoms on the Ga-stabilized GaAs surface upon the adsorption of electronegative adsorbates (halogens), the effect observed allows the atomic layer etching of the polar GaAs(100) face.