描述高能强相互作用的荷电粒子多重性分布

假设:强子-强子碰撞产生n个荷电粒子的概率是Pn=xPn(1)+(1-x),其中适当选择参数1,2,k和x,可成功地描述质心能量GeV处、全相空间的真实多重性分布.利用s=200GeV和900GeV处、质子-反质子的非单绕碰撞实验数据检验这个假设,证实了这假设很好地描述了实际情况.最后,讨论了这个假设的理论根据.     

Epitaxial structures of self-organized, standing-up pentacene thin films studied by LEEM and STM

Growth of pentacene (Pn) thin films has been studied in situ by means of low-energy electron microscopy (LEEM) and scanning tunneling microscopy (STM). A very low nucleation density of Pn grains has been observed on Bi(0 0 0 1)/Si(1 1 1) template, resulting in formation of large, monolayer-high Pn grains with diameter exceeding several hundreds of micrometers. We determined that formation of self-organized, standing-up Pn epitaxial layers was stabilized by a weak interaction between the substrate and Pn molecules and by the presence of the commensurate structure between the oblique Pn lattice and trigonal substrate surface lattice. The ‘point-on-line’ commensurability has been found along a-axis of Pn and one of the primitive vectors of substrate surface lattice. Strong ‘point-on-line’ commensurability in Pn/Bi(0 0 0 1)/Si(1 1 1) system resulted in a bulk-like epitaxial thin film growth, starting from the first layer. The presence of twins, often having a mirror line parallel to the direction of the ‘point-on-line’ matching, has been also detected using an asymmetric dark-field imaging mode in LEEM experiments, which, we believe, is the first LEEM demonstration of molecular tilt imaging.     

Evolution of interface properties of the Pentacene/Bi(0001) system

Using angle-resolved photoemission spectroscopy we measured the evolution of the electronic properties of the Pentacene (Pn)/Bi(0001) interface. From thickness dependent photoemission spectra of the substrate and Pn film we conclude that Pn growth is epitaxial. Pentacene highest occupied molecular orbital (HOMO) valence band features are identical for sub-monolayer (ML) as well as for thick films which suggests a thickness independent film morphology. The Pn/Bi interaction is weak and results in a lowering of the HOMO binding energy by 180 ± 5 meV and 80 ± 5 meV for the first and second MLs respectively. The interface dipole (ID) is fully developed over the first ～ 1.2 ML of Pn coverage and has a value of ID = 310 ± 10 meV. The hole injection barrier across the interface is Φ_h = 1.03 ± 0.01 eV.     

增强UV-B辐射和多效唑对绿豆光合作用的影响

使用TPS-1便携式光合仪结合Farquhar和Sharkey的理论测定或计算增强UV-B辐射、多效唑（PP333）及其复合处理幼苗的相关光合指标,并同时测定核酮糖-1,5-二磷酸羧化/加氧酶（Rubisco）含量.发现UV-B辐射降低净光合速率（Pn）、气孔限制值（Ls）和气孔导度（Gs）,但使胞间隙CO2浓度（Ci）增加;PP333提高Pn、Gs和Ci,却使Ls下降;与PP333处理相较,UV-B+PP333诱导Pn、Gs和Ci降低,却促进Ls增加;UV-B对Pn、叶肉细胞光合能力（Ao）、表观量子效率（AQY）、羧化效率（dPn/dCi）和Rubisco含量的降低程度大于PP333对上述指标的提高程度,亦大于PP333处理下UV-B对上述指标的抑制程度.结果表明,UV-B降低Pn的主要原因为叶肉细胞光合活性的抑制,而PP333促进Pn及PP333减轻UV-B对Pn的抑制效应主要是通过调节Gs实现的.     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

Electronic band structure of Cu3Au: An angle-resolved photoemission study along the [111]-direction

High-resolution normal photoemission (ARPE) spectra have been recorded for Cu₃Au(111) with the use of polarized synchrotron and rare-gas resonance radiation in the photon energy range from 9 to 27 eV. It is for the first time that dispersions of the gold-like bands have been found experimentally. Using a fully relativistic layer-KKR photoemission formalism, occupied and unoccupied bands as well as one-step-model photoemission spectra have been calculated. The comparison of calculated spectra with experimental ones and the observation of direct-transition resonances upon photon energy near the Brillouin zone-center reveal a shift of the unoccupied ground-state bands by about +2.5 eV (self-energy shift). The direct-transition structures in the experimental spectra have been exploited to determine the dispersions of the occupied bands along the [111] direction (A line in k space). In order to determine the wave vector of the experimental direct transitions we used as final state that calculated unoccupied band along [111], which also exists in pure copper and gold up to about 20 eV above the Fermi energy (“unfolded” band structure), shifted by + 2.5 eV. The experimental occupied bands with Cu character are in very good agreement with theory after shifting the latter by about 0.3 eV to lower energy, whereas somewhat bigger discrepancies exist for the gold-like bands.     

硅铝酸银分子筛吸附氖原子的第一性原理计算

采用基于第一性原理的密度泛函理论(DFT)和局域密度近似(LDA)方法,优化计算硅铝酸银分子筛吸附Ne原子体系的几何结构,能量,电子能带和电荷密度分布。结果表明,硅铝酸银为层状的周期结构,具有直径为a=5.390 Å的孔道。在分子晶体孔道的轴线上,桥O原子附近(I)和表面Ag+离子附近(II)的能量均有利于对Ne原子的吸附。尽管Ne(I)的能量最低,但是SiO4四面体排斥产生的能垒在动力学上不利于Ne原子的吸附。电子能带和电荷分布显示,Ne(II)原子主要受库仑极化的影响,其电子能带的能量较高,Ne(I)原子与桥O原子之间的共价作用能够降低对应的电子能带能量。     

Excitation energies of strontium mono-hydroxide bands measured in flames

Experiments are described to yield more decisive information about the excitation energies of visible strontium monohydroxide bands appearing in flames. Excitation energy differences are derived directly from the ratio of thermal band intensities measured as a function of temperature. Absolute excitation energies are derived from the temperature dependence of the ratio of thermal band to strontium line intensity, while assuming a value for the dissociation energy of SrOH. Flames with temperatures ranging from 1907 to 2886 K were used. A level diagram is proposed for the strontium bands at 6060, 6470, 6690, and 6820 Å. From the results obtained, two conclusions may be drawn: (i) the bands considered are non-resonance bands and (ii) the uncertainty in the excitation energy as a result of the unknown molecular configuration is 0·25 eV.     

On a FEN-theory for surface states in III-V compounds

In this paper we discuss the existence and the position of the surface energy bands with respect to the bulk energy scheme, applying the FEN-theory respectively to the case of a clean (111)-boundary plane of a sphalerite crystal model and also to the case that the (111) surface is completely covered by a layer of adsorbed foreign atoms. The surface bands are determined by transcendental equations, which are solved numerically and discussed.     

Shears bands in 112In

A new level scheme of 112In have been established up to 6.8 MeV in excitation energy and to a tentative spin of (21+) through the reaction 110Pd(7Li,5n)112In at a beam energy of 50 MeV. In-beam measurements involving γ-γ coincidences and directional correlation of oriented states were performed. M1 bands consisting of/△I = 1 dipole transitions have been observed. Possible quasiparticle configurations suggest that these bands are similar to the shears bands observed in Pb nuclei.     

Temperature dependent energy bands and the metal-nonmetal transition in NiS

The LCMTO (linear combination of muffin-tin orbitals) technique has been used to calculate the first temperature dependent energy bands for a transtion metal compound. The particular compound studied was hexagonal NiS which undergoes a first-order metal-to-nonmetal transition as the temperature is lowered below 264K. We find the bands to agree well with XPS data and that the Sp bands overlap the bottom of the d bands as predicted by White and Mott. This p-d overlap, which reduces the correlation energy, is found to increase with temperature as a result of lattice vibrations whereas the lattice distortion accompanying the transition has very little effect on the energy bands. This suggests that the Mott-Hubbard transition in NiS is driven by the Debye-Waller modification of the potential and not the lattice distortion as suggested by White and Mott.     

低聚合物Pn(n=1-5)的化学活性和P在TiO2(100)表面吸附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（DFT/GGA）方法,在PW91/DNP水平上研究了低聚合物Pn(n=1-5)的稳定性和化学活性。结果表明：随着聚合度增加,Pn的稳定性降低,化学活性增强。采用密度泛函理论与周期性平板模型相结合的方法,研究了化合物P在TiO2(100)表面的吸附,通过吸附前后化合物P的Mulliken charge和前线轨道分析表明：当P吸附在TiO2(100)表面时,P向TiO2(100)表面转移0.692 e电荷,前线轨道能隙变窄。通过吸附前后TiO2(100)表面的能带和态密度分析表明：在TiO2(100)表面吸附了化合物P后,能带向低能区移动,且TiO2中价带和导带间的禁带消失。理论预测的结果与实验值吻合。     

低聚合物Pn(n=1-5)的化学活性和P在TiO2(100)表面吸附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（DFT/GGA）方法,在PW91/DNP水平上研究了低聚合物Pn(n=1-5)的稳定性和化学活性。结果表明：随着聚合度增加,Pn的稳定性降低,化学活性增强。采用密度泛函理论与周期性平板模型相结合的方法,研究了化合物P在TiO2(100)表面的吸附,通过吸附前后化合物P的Mulliken charge和前线轨道分析表明：当P吸附在TiO2(100)表面时,P向TiO2(100)表面转移0.692 e电荷,前线轨道能隙变窄。通过吸附前后TiO2(100)表面的能带和态密度分析表明：在TiO2(100)表面吸附了化合物P后,能带向低能区移动,且TiO2中价带和导带间的禁带消失。理论预测的结果与实验值吻合。     

Convergence of conduction bands as a means of enhancing thermoelectric performance of n-type Mg2Si(1-x)Sn(x) solid solutions

Mg(2)Si and Mg(2)Sn are indirect band gap semiconductors with two low-lying conduction bands (the lower mass and higher mass bands) that have their respective band edges reversed in the two compounds. Consequently, for some composition x, Mg(2)Si(1-x)Sn(x) solid solutions must display a convergence in energy of the two conduction bands. Since Mg(2)Si(1-x)Sn(x) solid solutions are among the most prospective of the novel thermoelectric materials, we aim on exploring the influence of such a band convergence (valley degeneracy) on the Seebeck coefficient and thermoelectric properties in a series of Mg(2)Si(1-x)Sn(x) solid solutions uniformly doped with Sb. Transport measurements carried out from 4 to 800 K reveal a progressively increasing Seebeck coefficient that peaks at x=0.7. At this concentration the thermoelectric figure of merit ZT reaches exceptionally large values of 1.3 near 700 K. Our first principles calculations confirm that at the Sn content x≈0.7 the two conduction bands coincide in energy. We explain the high Seebeck coefficient and ZT values as originating from an enhanced density-of-states effective mass brought about by the increased valley degeneracy as the two conduction bands cross over. We corroborate the increase in the density-of-states effective mass by measurements of the low temperature specific heat. The research suggests that striving to achieve band degeneracy by means of compositional variations is an effective strategy for enhancing the thermoelectric properties of these materials.     

The Electronic and Lattice Structures of the Groundand the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

Bilayer twisting as a mean to isolate connected flat bands in a kagome lattice through Wigner crystallization

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals(vd W)-bounded two-dimensional(2 D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2 D kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other(dispersive)bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vd W potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the(connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.     

The Electronic and Lattice Structures of the Ground and the Polaron States of Polymer Poly (Phenylene Vinylene) (PPV)

The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.     

Quasibound states in the continuum in a two channel quantum wire with an adatom

We report the prediction of quasibound states (resonant states with very long lifetimes) that occur in the eigenvalue continuum of propagating states for certain systems in which the continuum is formed by two overlapping energy bands. We illustrate this effect using a quantum wire system with two channels and an attached adatom. When the energy bands of the two channels overlap, a would-be bound state that lays just below the upper energy band is slightly destabilized by the lower energy band and thereby becomes a resonant state with a very long lifetime (a second such state lays above the lower energy band). Unlike the bound states in continuum predicted by von Neumann and Wigner, these states occur for a wide region of parameter space.     

水下爆炸毁伤水下目标的能量分布特征

 针对某水下目标的抗水下爆炸实验数据,利用小波包良好的时频局部化性质,对被监测水下目标内部装置的冲击加速度信号进行了能量分析,得到了冲击信号的时频分布和不同频带上的能量分布。冲击信号的频带能量分布与目标毁伤的关系密切,选用冲击信号峰值、冲击信号主振频带能量、水下目标内部装置自振频率所在频带能量作为判别因子,建立距离判别模型,对水下目标毁伤情况进行了预测;利用回代估计法对模型的合理性进行了检验。研究结果表明,预测结果与实际结果相符,证明将频带能量作为水下爆炸毁伤水下目标的特征指标是合理的。     

Dispersion of the oxygen-induced bands on Cu (110) - an angle-resolved ups study of the system p(2×1)O/Cu(110)

The two-dimensional electronic energy bands induced by adsorption of atomic oxygen on Cu(110) are measured with angle-resolved photoelectron spectroscopy (ARUPS). Three oxygen-derived bonding bands and two Cu - derived antibonding bands are found below the Fermi energy. The dispersions can be described by assuming nearest-neighbour σ and π CuO bonds along the [001] direction with oxygen in a long bridge site.