The QE numerical simulation of PEA semiconductor photocathode

Several kinds of models have already been proposed to explain the photoemission process. The exact photoemission theory of the semiconductor photocathode was not well established after decades of research. In this paper an integral equation of quantum efficiency (QE) is constructed to describe the photoemission of positive electron affinity (PEA) of the semiconductor photocathode based on the three-step photoemission model. Various factors (e.g., forbidden band gap, electron affinity, photon energy, incident angle, degree of polarization, refractive index, extinction coefficient, initial and final electron energy, relaxation time, external electric field and so on) have an impact on the QE of the PEA semiconductor photocathode, which are entirely expressed in the QE equation. In addition, a simulation code is also programmed to calculate the QE of the K₂CsSb photocathode theoretically at 532 nm wavelength. By and large, the result is in line with the expected experimental value. The reasons leading to the distinction between the experimental and theoretical QE are discussed.     

Charge transfer of 1 ML C60/Ag（100）

We have measured the synchrotron radiation photoelectron spectra of monolayer C60on Ag（100）, By calculating the intensity ratios between the LUMO bands and the two deeper bands （HOMO and HOMO- 1）, we estimate the amount of the charges transferred from Ag（100） to C60 within the range of 1 e to 1.8 e. The results dismay the expectation of surface superconductivity and afford a good reference for further studies of the monolayer C60/Ag（100） system.     

Isomers of the Cu5 cluster: a density function theory study

In this work,a systematic study of some possible isomer structures of the Cu 5 cluster obtained from density functional theory methods is presented.The polarisation and pseudopotential basis sets are employed in the calculations.The results show that the binding energies,frequencies,coordination numbers and average bond lengths are in reasonable agreement with reported experimental data.Moreover,four isomers of the Cu 5 cluster are obtained according to calculations,in which the most stable configuration is the planar structure.Meanwhile,two three-dimensional structures of the Cu 5 cluster are obtained in this work,which might be valuable for further theoretical and experimental studies.In addition,our study proves the possibility of the isomer structures of the Cu 5 cluster.     

EFFECT OF DIELECTRIC CONSTANT ON THE EXCITON GROUND STATE ENERGY OF CdSe QUANTUM DOTS

The B-spline technique is used in the calculation of the exciton ground state energy based on the effective mass approximation (EMA) model. The exciton is confined in CdSe microspherical crystallites with a finite-height potential wall (dots). In this approach, (a) the wave function is allowed to penetrate to the outside of the dots; (b) the dielectric constants of the quantum dot and the surrounding material are considered to be different; and (c) the dielectric constant of the dots are size-dependent. The exciton energies as functions of radii of the dots in the range 0.5-3.5 nm are calculated and compared with experimental and previous theoretical data. The results show that: (1) The exciton energy is convergent as the radius of the dot becomes very small. (2) A good agreement with the experimental data better than other theoretical results is achieved. (3) The penetration (or leaking) of the wave function and the difference of the dielectric constants in different regions are necessary for correcting the Coulomb interaction energy and reproducing experimental data. (4) The EMA model with B-spline technique can describe the status of excition confined in quantum dot very well.     

Energy levels of ls2n d （n ≤ 9） states for lithium-like ions

The full-core plus correlation method with multi-configuration interaction wave functions is extended to the calcu- lation of the non-relativistic energies of ls2nd （n ≤9） states for the lithium isoelectronic sequence from Z = 11 to 20. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation correction. The quantum-electrodynamics correction is also included. The fine structure splittings are determined from the expectation values of spin-orbit and spin-other-orbit interaction operators in the Pauli-Breit approximation. Combining the term energies of lowly excited states obtained with the quantum defects calculated by the single channel quantum defect theory, each of which is a smooth function of energy and approximated by a weakly varying function of energy, the ion potentials of highly excited states （n ≥ 6） are obtained with the semi-empirical iteration method. The results are compared with experimental data in the literature and found to be closely consistent with the regularity.     

Geometry and electronic properties of Cu2(n≤9)

The equilibrium geometries and the atomization energies of Cu_n(n≤9) clusters have been calculated using the B3LYP/LANL2DZ method. It is shown that the clusters do not copy the bulk structures and undergo significant geometrical changes with size and the atomization energy per atom increases monotonically with size. By analysing the energy level distribution, the Fermi level, HOMO－LUMO gaps, the electron affinities and the ionization potentials are calculated and the results are in reasonable agreement with experiment. These electronic properties are found to be strongly structure dependent, which can be used to determine which of the low-lying structures is observed experimentally.     

Probe Knots and Hopf Insulators with Ultracold Atoms

Knots and links are fascinating and intricate topological objects. Their influence spans from DNA and molecular chemistry to vortices in superfluid helium, defects in liquid crystals and cosmic strings in the early universe. Here we find that knotted structures also exist in a peculiar class of three-dimensional topological insulators—the Hopf insulators. In particular, we demonstrate that the momentum-space spin textures of Hopf insulators are twisted in a nontrivial way, which implies the presence of various knot and link structures. We further illustrate that the knots and nontrivial spin textures can be probed via standard time-of-flight images in cold atoms as preimage contours of spin orientations in stereographic coordinates. The extracted Hopf invariants, knots, and links are validated to be robust to typical experimental imperfections. Our work establishes the existence of knotted structures in Hopf insulators, which may have potential applications in spintronics and quantum information processing.     

Study on High-Temperature Spectra of Asymptotic Asymmetric-Top Molecule O3

The line intensities of 001-000 transition of the asymptotic asymmetric-top Oa molecule at several temperatures are calculated by directly calculating the partition functions and regarding the rotationless transition dipole moment squared as a constant. The calculated values of the total internM partition sums （TIPS） are consistent with the data of HITRAN database with -0.61% at 296 K. The calculated line intensity data at 500 K and 3000 K are also in excellent agreement with the data in HITRAN database with less than 0.659% and 5.458% at 500 K and 3000 K, which provide a strong support for the calculations of partition function and fine intensity at high temperature. Then we extend the calculation to higher temperatures. The line intensities and simulated spectra of v3 band of the asymptotic asymmetric-top O3 molecule at 4000 and 5000 K are reported. The results are of significance for the studying of the molecular high-temperature spectrum including experimental measurements and theoretical calculations.     

An Empirical Formula Approach to Total Cross Sections for Electron Scattering on Polyatomic Molecules

Considering the real experimental process of e-molecule scattering a new empirical formula has been developed to calculate the total cross sections （TOSs） for electron scattering on polyatomic molecules （CH4, C2H2, CH3OH and CH3F）. The present results are compared with other available theoretical results and experimental data. The new formula incorporates an energy factor f（E） to represent the elastic and inelastic changing process during experiments. It depends on no adjustable parameters and has also extended the validity of the empirical approaches to lower energy range further.     

Experimental Observation of Electronic Structures of Kagome Metal YCr_6Ge_6

Using angle-resolved photoemission spectroscopy, we study electronic structures of a Kagome metal YCr_6Ge_6.Band dispersions along k_z direction are significant, suggesting a remarkable interlayer coupling between neighboring Kagome planes. Comparing ARPES data with first-principles calculations, we find a moderate electron correlation in this material, since band calculations must be compressed in the energy scale to reach an excellent agreement between experimental data and theoretical calculations. Moreover, as indicated by band calculations,there is a flat band in the vicinity of the Fermi level at the ■–M–K plane in the momentum space, which could be responsible for the unusual transport behavior in YCr_6Ge_6.     

Properties of transistor based C60 thin film on polystyrene

This paper reports that the n-type organic thin-fihn transistors have been fabricated by using C60 as the active layer and polystyrene as the dielectric. The properties of insulator and the growth characteristic of C60 film were carefully investigated. By choosing different source/drain electrodes, a device with good performance can be obtained. The highest electron field effect mobility about 1.15 cm2/（V. s） could reach when Barium was introduced as electrodes. Moreover, the C60 transistor shows a negligible ＇hysteresis effect＇ contributed to the hydroxyl-free of insulator. The result suggests that polymer dielectrics are promising in applications among n-type organic transistors.     

In situ electrical resistance and activation energy of solid C6o under high pressure

The in situ electrical resistance and transport activation energies of solid C60 fullerene have been measured under high pressure up to 25 GPa in the temperature range of 300-423 K by using a designed diamond anvil cell. In the experiment, four parts of boron-doped diamond films fabricated on one anvil were used as electrical measurement probes and a W-Ta thin film thermocouple which was integrated on the other diamond anvil was used to measure the temperature. The current results indicate that the measured high-pressure resistances are bigger than those reported before at the same pressure and there is no pressure-independent resistance increase before 8 GPa. From the temperature dependence of the resistivity, the C60 behaviors as a semiconductor and the activation energies of the cubic C60 fullerene are 0,49, 0.43, and 0.36 eV at 13, 15, and 19 GPa, respectively.     

Intermediate 8p-hybridization for chemical bonds in nonplanar covalent molecules of carbon

General representations for symmetrical and asymmetrical intermediate sp-hybridization are provided, with which the development of electronic structure in C3v-symmetrical C2H6 and the bonding configuration in C60 have been analyzed as an example. The spherical structure of C60 does not necessarily require the fourth hybrid, h4, to lie along the radial direction. Rather, h4 runs at an angle of 3.83° from the radius, in the plane bisecting a pentagon, to achieve maximum overlap with adjacent h4-hybrids. By virtue of these representations, a number of properties of covalent molecules and solids can be conveniently calculated. This work might be particularly helpful for the study of C-C bonding in curved structures of carbon, such as fullerenes, carbon nanotubes, and buckled graphene.     

Structural modification of C60 films induced by 300-keY Xe-ion irradiation

The structural modification of C60 films induced by 300-keV Xe-ion irradiation was investigated. The irradiated C60 films were analysed using Fourier transform infrared spectroscopy, the Raman scattering technique, ultraviolet/visible spectrophotometry and atomic force microscopy. The analysis results indicate that the Xe-ion irradiation induces polymerization and damage of the C60 molecule and significantly modifies the surface morphology and the optical property of the C60 films. The damage cross-section for the C60 molecule was also evaluated.     

Experimental studies on flow visualization and velocity field of compression ramp with different incoming boundary layers

Experimental studies which focus on flow visualization and the velocity field of a supersonic laminar/turbulent flow over a compression ramp were carried out in a Mach 3.0 wind tunnel. Fine flow structures and velocity field structures were obtained via NPLS （nanoparticle-tracer planar laser scattering） and PIV （particle image velocimetry） techniques, time- averaged flow structures were researched, and spatiotemporal evolutions of transient flow structures were analyzed. The flow visualization results indicated that when the ramp angles were 25~, a typical separation occurred in the laminar flow, some typical flow structures such as shock induced by the boundary layer, separation shock, reversed flow and reattachment shock were visible clearly. While a certain extent separation occurred in turbulent flow, the separation region was much smaller. When the ramp angles were 28~, laminar flow separated further, and the separation region expanded evidently, flow structures in the separation region were complex. While a typical separation occurred in turbulent flow, reversed flow structures were significant, flow structures in the separation region were relatively simple. The experimental results of velocity field were corresponding to flow visualization, and the velocity field structures of both compression ramp flows agreed with the flow structures well. There were three layered structures in the U component velocity, and the V component velocity appeared like an oblique ＂v＂. Some differences between these two compression ramp flows can be observed in the velocity profiles of the shear layer and the shearing intensity.     

The variation of Mn-dopant distribution state with x and its effect on the magnetic coupling mechanism in Znl-xMnxO nanocrystals

Zn1-xMnxO （x = 0.0005, 0.001, 0.005, 0.01, 0.02） nanocrystals are synthesized by using a wet chemical process. The coordination environment of Mn is characterized by X-ray photoelectron spectroscopy, Raman spectroscopy, and its X-ray absorption fine structure. It is found that the solubility of substitutional Mn in a ZnO lattice is very low, which is less than 0.4%. Mn ions first dissolve into the substitutional sites in the ZnO lattice, thereby forming Mn2＋O4 tetrahedral coordination when x ≤ 0.001, then entering into the interstitial sites and forming Mn3＋O6 octahedral coordination when x ≥ 0.005. All the samples exhibit paramagnetic behaviors at room temperature, and antiferromagnetic coupling can be observed below 100 K.     

The effects of ^60Co γ-ray irradiation on the DC characteristics of enhancement-mode A1GaN/GaN high-electron-mobility transistors

The effects of ^60Co γ-ray irradiation on the DC characteristics of AlGaN/GaN enhancement-mode high-electron- mobility transistors （E-mode HEMTs） are investigated. The results show that having been irradiated by^60Co γ-rays at a dose of 3 Mrad （Si）, the E-mode HEMT reduces its saturation drain current and maximal transconductance by 6% and 5%, respectively, and significantly increases both forward and reverse gate currents, while its threshold voltage is affected only slightly. The obvious performance degradation of E-mode A1GaN/GaN HEMTs is consistent with the creation of electronegative surface state charges in the source-gate spacer and gate-drain spacer after being irradiated.     

Search for exotic events from the L3+C data

An effort to search for Kolar-like events within the data set of the L3＋C experiment is reported. From a total of 0.89×10^10 triggered events there are no reliable two-prong Kolar-like events observed. The corresponding event flux upper limit 7.1 × 10^-13 cm^-2. s^-1 . sr^-1 at 90% confidence level is deduced based on some reasonable assumptions.     

Theoretical XANES spectra for C76 isomers

Two isolated pentagon rule satisfying isomers of C76 are optimized. And 1（D2） isomer is reconfirmed to be the relative more stable one. The X-ray absorption near-edge structure （XANES） spectra are theoretically characterized by the hybrid density functional theory （DFT） method in combination with the full core-hole potentials. Isomer identification of XANES spectra for Cr6 is found and XANES spectra dependence on local structure of fullerene is discussed.