Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCI（IO0） Surface

Adsorption of ordered （2 × 2） arrays of Nb4 clusters on the insulating surface of NaCI（100） is studied by the first-principles calculations within the density functional theory. The calculations on the relaxed geometries and cohesive energies show that both the tetrahedron and quadrangle-Nb4 can be stably adsorbed on this substrate, which may have important applications. The adsorption of quadrangle-Nb4 on the NaCl（100） surface is more stable than that of tetrahedron-Nb4. Both the Nb4 clusters studied and a single Nb atom prefer the top site of the Cl atom in the NaCl（100） surface. Electronic structure analysis suggests that the interactions between the Nb4 clusters and the substrate are weak.     

A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.     

Study of superstructure II in multiferroic BiMnO3

The crystal structure of the minor phase, named superstructure II, existing in multiferroic compound BiMnO3 has been studied by electron diffraction and high-resolution transmission electron microscopy. Domains of major and minor phases coexisting in BiMnO3 were observed in high-resolution electron microscope images. The unit cell of minor phase was determined to be triclinic with the size 4×4×4 times as large as the distorted perovskite subcell. The [111] and [101] projected structure maps of the minor phase have been derived from the corresponding images by means of the image processing. A possible rough three-dimensional （3D） structure model was proposed based on the 3D structural information extracted from the two projected structure maps. Since there is no inversion centre in the proposed model, the minor phase may contribute to the ferroelectric property of BiMnO3.     

Corrosion related properties of iron(100) surface in liquid lead and bismuth environments:A first-principles study

The corrosion of steels in liquid metal lead （Pb） and bismuth （Bi） is a critical challenge in the development of accel-erator driven systems （ADS）. Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb （Bi） atom and the iron （Fe） （100） surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the （100） surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The seg- regation of six common alloying elements （Cr, A1, Mn, Ni, Nb, and Si） to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.     

Effect of vacancy charge state on positron annihilation in silicon

The charge-state-dependent lattice relaxation of mono-vacancy in silicon is studied using the first-principles pseu- dopotential plane-wave method. We observe that the structural relaxation for the first-neighbor atoms of the mono-vacancy is strongly dependent on its charge state. The difference in total electron density between with and without charge states in mono-vacancy and its relevant change due to the localized positron are also examined by means of first-principles simu- lation, demonstrating the strong interplay between positron and electron. Our calculations reveal that the positron lifetime decreases with absolute charge value increasing.     

A density-functional theory investigation on desorption of O2 on Sn（111） and its comparison with initial oxidation on the X（111） （X=Si,Ge, Sn,Pb） surfaces

<正>The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn（111） 2×2 surface.The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn（lll） induced by oxygen adsorption are studied.Based on this,the adsorption behaviours of O₂ on X（111）（X=Si,Ge,Sn,Pb） surfaces are analysed,and the most stable adsorption channels of O₂ on X（111）（X=Si,Ge,Sn,Pb） are identified.The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared.The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.     

First principles calculations of relationship between the Cu surface states and relaxations

In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu(100), Cu(110), and Cu(111) surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.     

Study on superstructure in ion co-doped BiFeO3 by using transmission electron microscopy

La3+and V5+co-doped Bi Fe O3 ceramics are synthesized by rapid liquid sintering technique. The modulated structure in Bi0.85La0.15Fe0.97V0.03O3 is investigated by using transmission electron microscopy(TEM). Two kinds of superstructures are observed in the samples. One is the component modulated superstructure and twin-domain, which is generated by La3+ordered substitution for Bi3+and frequently appears. The chemical composition of the superstructure is explored by x-ray energy dispersive spectroscopy(EDS). The model of the ordered structure is proposed. Simulation based on the model is conducted. The second is the fluorite-type δ-Bi2O3 related superstructure. The relation between the ferroelectric property and the microstructure of the sample is also discussed.     

Charge ordering modulations in a Bi0.4Ca0.6MnO3 film with a thickness of 110 nm

The low temperature sample stage in a transmission electron microscope is used to investigate the charge ordering behaviours in a Bi0.4Ca0.6MnO3 film with a thickness of 110 nm at 103 K. Six different types of superlattice structures are observed using the selected-area electron diffraction （SAED） technique, while three of them match well with the modulation stripes in high-resolution transmission electron microscopy （HRTEM） images. It is found that the modulation periodicity and direction are completely different in the region close to the Bi0.4Ca0.6MnO3/SrTiO3 interface from those in the region a little further from the Bi0.4Ca0.6MnO3/SrTiO3 interface, and the possible reasons for this are discussed. Based on the experimental results, structural models are proposed for these localized modulated structures.     

A Monte Carlo Study of Low-Energy Electron Transport in Liquid Water： Influence of the Rutherford Formula and the Mott Model

Influence of the Rutherford formula and the Mott model on the Monte Carlo simulation of low-energy electron （〈10 keV） transport in liquid water is investigated. One of the features of the constructed Monte Carlo code is the implementation of the new optical-data model from Emfietzoglou et al. in inelastic cross section based on the dielectric response theory. In addition, a novel mean elastic cross section by means of the Mott model is proposed to calculate the electron elastic scattering for high simulation efficiency. The systematical calculations of both the distribution of energy depositions and penetration parameter for low-energy electrons in liquid water are performed by using the Rutherford formula and the Mott model, respectively, for the elastic collisions in the simulations. The calculated results show that the effect of the two models is evident at energies below about 1 keV.     

First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes

Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn^2＋ ions is substituted by V^2＋ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in Vdoped （9,0） ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal （TM） impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.     

Influence of vacuum degree on growth of Bi_2Te_3 single crystal

Bi2Te3single crystals were prepared by the solid-state reaction method. The effect of the vacuum on the growth of Bi2Te3 single crystals was studied with varying the oxygen content by controlling the air pressure in the silica tube. High quality Bi2Te3 single crystals have been obtained and there is no influence on the growth by an extremely small amount of oxygen in a high vacuum at 1.0 × 10-3Pa. As the air pressure is increased at 1.0 × 10-2Pa, oxygen only mainly impacts on the growth of the surface for the prepared samples. Micron-sized rod-like structure and flower-like clusters are observed on the surface. For the samples prepared at 1.0 × 10-1Pa, x-ray diffraction data show that the yellow part on the surface is Bi2 Te O5, while the Bi2Te3 single crystal is still the major phase as the inside part. More interestingly, various crystal morphologies are observed by scanning electron microscope for Bi2Te3 near the boundary between Bi2Te3 and Bi2Te O5.Possible growth mechanisms for Bi2Te3 with different morphologies are discussed in detail.     

Mαβ X-ray production cross sections of Pb and Bi by 9-40 keV electron impactMαβ X-ray production cross sections of Pb and Bi by 9-40 keV electron impact

The experimental data of Ma/3 X-ray production cross sections for Pb and Bi by 9-40 keV electron impact have been given. Thin films with thick carbon substrates are used in the experiment. The effects of target structure on the Ma/3 X-ray production cross sections are corrected by using the Monte Carlo method. The corrected experimental data are compared with calculated cross sections in terms of the distorted-wave Born approximation （DWBA） theory. The measured Ma/3 X-ray production cross sections for Pb and Bi are lower than the DWBA calculations. The atomic relaxation parameters used in comparing the DWBA values with experimental results affect the degree of difference.     

Adsorption of L-Alanine on Cu（111） Studied by Scanning Tunnelling Microscopy

The adsorption of L-alanine on Cu（111） surface is studied by means of scanning tunnelling microscopy under ultra-high vacuum conditions. The results show that the adsorbates are chemisorbed on the surface, and can form a two-dimensional gas phase, chain phase and solid phase, depending on deposition rate and amount. The adsorbed molecules can be imaged as individual protrusions and parallel chains in gas and chain phases respectively. It is also found that alanine can form （2 × 2） superstructure on Cu（111） and copper step facet to （110） directions in solid phase. On the basis of our scanning tunnelling microscopic images, a model is proposed for the Cu（111）（2 ×2）-alanine superstructure. In the model, we point out the close link between （110）-direction hydrogen bond chains with the same direction copper step faceting.     

Structural Stability and Elastic Properties of Wurtzite TIN under Hydrostatic Pressure

The structural stability and elastic properties of wurtzite thallium nitride （TIN） under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TIN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.     

Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction

Based on nonequilibrium Green＇s function and first-principles calculations, we investigate the change in molecular conductance caused by different adsorption sites with the presence of additional Au atom around the metal- molecule contact in the system that benzene sandwiched between two Au（111） leads. The motivation is the variable situations that may arise in break junction experiments. Numerical results show that the enhancement of conductance induced by the presence of additional Au is dependent on the adsorption sites of anchoring atom. When molecule is located on top site with the presence of additional Au atoms, it can increase molecular conductance remarkably and present negative differential resistance under applied bias which cannot be found in bridge and hollow sites. Furthermore, the effects of different distance between additional Au and sulfur atoms in these three adsorption sites are also discussed.     

Influence of Si doping on the structural and optical properties of InGaN epilayers

Influences of the Si doping on the structural and optical properties of the InGaN epilayers are investigated in detail by means of high-resolution X-ray diffraction （HRXRD）, photolumimescence （PL）, scanning electron microscope （SEM）, and atomic force microscopy （AFM）. It is found that the Si doping may improve the surface morphology and crystal quality of the InGaN film and meanwhile it can also enhance the emission efficiency by increasing the electron concentration in the InGaN and suppressing tile formation of V-defects, which act as nonradiative recombination centers in the InGaN, and it is proposed that the former plays a more important role in enhancing the emission efficiency in the InGaN.     

Role of buffer layer in electronic structures of iron phthalocyanine molecules on Au(111)

We investigate the electronic structures of one and two monolayer iron phthalocyanine (FePc) molecules on Au(111) surfaces. The first monolayer FePc is lying flat on the Au(111) substrate, and the second monolayer FePc is tilted at～15° relative to the substrate plane along the nearest neighbour [101ˉ] direction with a lobe downward to the central hole of the unit cell in the first layer. The structural information obtained by first-principles calculations is in agreement with the experiment results. Furthermore, it is demonstrated that the electronic structures of FePc molecules in one-monolayer FePc/Au(111) system are perturbed significantly, while the electronic structures of FePc molecules in the second monolayer in two-monolayer FePc/Au(111) system remain almost unchanged due to the screening of the buffer layer on Au(111).     

Reconstruction of heat flux profile on the HL-2A divertor plate with a three-dimensional analysis model

A three-dimensional analysis model based on the finite element method (FEM) is developed, which can derive the evolution and distribution characteristics of heat flux deposited on the divertor plate from the surface temperature measured by infrared thermography diagnostics. The numerical simulations of surface heating due to localized power bursts and the power deposition calculations demonstrate that this analysis can provide accurate results and useful information about localized hot spots compared with the normal one- and two-dimensional calculations. In this paper, the details of this three-dimensional analysis are presented, and some results in ohmic heating and electron cyclotron resonant heating (ECRH) discharge on HL-2A are given.     

Linear theory of a dielectric-loaded rectangular Cerenkov maser with a sheet electron beam

A three-dimensional model of a dielectric-loaded rectangular Cerenkov maser with a sheet electron beam for the beam-wave interaction is proposed.Based on this model,the hybrid-mode dispersion equation is derived with the Borgnis potential function by using the field-matching method.Its approximate solution is obtained under the assumption of a dilute electron beam.By using the Ansoft high frequency structural simulator(HFSS) code,the electromagnetic field distribution in the interaction structure is given.Through numerical calculations,the effects of beam thickness,beam and dielectric-layer gap distance,beam voltage,and current density on the resonant growth rate are analysed in detail.