Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s^22s to the excited states 1s2s^2, 1s2p^2, 1s2snp （n = 2-5）, 1s2sns （n = 3 5）, 1s2pns （n = 3-5）, and 1s2pnp （n = 3-5） are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 （2008）3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57eV show two-peak structures.     

Excitation-autoionization cross sections and rate coefficients for Ga-like ions

Detailed level-by-level calculations of cross sections and rate coefficients for electron impact direct and indirect ionization of ions belonging to the GaI isoelectronic sequence (ground 3d ¹⁰4s ²4p) have been performed. The cross sections are presented in the energy range near the threshold for the five ions Kr⁵⁺, Mo¹¹⁺, Xe²³⁺, Pr²⁸⁺ and Dy³⁵⁺. The rate coefficients are given for ions from Kr⁵⁺ to U⁶¹⁺ in the GaI sequence at seven electron temperatures (kT _e = 0.1E _I , 0.3E _I , 0.5E _I , 0.7E _I ,E _I , 2E _I and 10E _I , where E _I is the first ionization energy). The calculations include the contribution of direct ionization (DI) calculated using the Lotz formula approximation and the contributions of excitation-autoionization (EA) computed in the framework of the distorted wave (DW) approximation for the 4s-nl, 3d-nl and 3p-nl resonant inner-shell excitations. The ionization enhancement due to the EA channels is presented as a function of Z along the GaI isoelectronic sequence. The present results show the great importance of the EA processes; an ionization enhancement factor of up to 10 is predicted for instance for La²⁶⁺ (Z = 57) at electron temperature of coronal equilibrium maximum abundance.     

Determination of electron affinity of electron accepting molecules

The unoccupied π ^* states of the solid film of electron accepting organic molecules, 7,7,8,8-tetracyanoquinodimethane (TCNQ), fluorinated TCNQ derivatives, 11,11,12,12-tetracyanonaphtho-2,6-quinodimethane (TNAP), C₆₀, and 6,6-phenyl-C₆₁-butyric acid methyl ester (PCBM) have been studied by inverse photoemission spectroscopy. The assignment of the π ^* affinity levels of these typical electron accepting molecules provides the basic information for the organic electronics and the new electronic functional molecular design. The comparison with density functional theory calculations enables understanding how the electron affinity evolves in terms of molecular orbitals. The correlation between the film morphology and the irradiation damage on the TCNQ derivative samples by electron impact during the inverse photoemission measurements is also discussed.     

Charge transfer in energetic Li<Superscript>2+</Superscript>–H and He<Superscript>+</Superscript>–He<Superscript>+</Superscript> collisions

The total cross sections for charge transfer in Li²⁺-H and He⁺-He⁺ collisions have been calculated, using the four body first Born approximation with correct boundary conditions (CB1-4B) and four body continuum distorted wave method (CDW-4B) in the energy range 10–5000 keV/amu. The role of dynamic electron correlations is examined as a function of the impact energy. The present results call for additional experimental data at higher impact energies than presently available.     

Degradation study of lubricant with cyclotriphosphazene moiety under low-energy electron impact

When subjected to low-energy electron (<20 eV) impact, A20H lubricant was found to form ammonia or phosphoric acid droplets on the surface of the disk under appropriate temperature and humidity environment. The degradation mechanism was studied by time-of-flight mass spectroscopy and X-ray photoelectron spectroscopy. The side arm (O-C₆H₄-CF₃) attached to cyclotriphosphazene moiety of A20H lubricant and the end group (CF₂CH₂OH) were found to be easily segregated at low electron dosage. PN core (CF₂CH₂OP₃N₃) breakdown occured at higher electron dosage. NH₂/PO species which were formed from the PN core breakdown could be the most probable source of the corrosive droplets.     

Effect of SiO2 protective layer on the femtosecond laser-induced damage of HfO2/SiO2 multilayer high-reflective coatings

Two kinds of HfO₂/SiO₂ 800 nm high-reflective (HR) coatings, with and without SiO₂ protective layer were deposited by electron beam evaporation. Laser-induced damage thresholds (LIDT) were measured for all samples with femtosecond laser pulses. The surface morphologies and the depth information of all samples were observed by Leica optical microscopy and WYKO surface profiler, respectively. It is found that SiO₂ protective layer had no positive effect on improving the LIDT of HR coating. A simple model including the conduction band electron production via multiphoton ionization and impact ionization is used to explain this phenomenon. Theoretical calculations show that the damage occurs first in the SiO₂ protective layer for HfO₂/SiO₂ HR coating with SiO₂ protective layer. The relation of LIDT for two kinds of HfO₂/SiO₂ HR coatings in calculation agrees with the experiment result.     

Quantum Stark broadening of 3s–3p spectral lines in Li-like ions; Z-scaling and comparison with semi-classical perturbation theory

Quantum mechanical results for the electron impact Stark widths of the 3s–3p transitions in ten Li-like ions from C IV to P XIII are carried out. The atomic structure is obtained through a scaled Thomas-Fermi-Dirac-Amaldi potential (SST numerical code) with relativistic corrections. The distorted wave method is used for the calculation of the S-Matrix, and Feshbach resonances are included by means of the Gailitis method. A comparison with other theoretical and available experimental results is done. Except for Ne VIII, we find that the agreement between our quantum results and the experiments gets better when Z increases, which is not the case for the available close-coupling quantum ones. The behavior of the Stark width with the charge Z and the electron temperature T_e is also studied and in contrast to previous studies, an improved agreement with experimental Z-scaling is obtained. We show that the relative difference between widths of the two fine structure lines of the same multiplet increases with Z from 0.5% for C IV to about 12% for P XIII, proving the increasing importance of fine structure effects. The importance of the Feshbach resonances is discussed and a comparison with available semi-classical perturbation results is given.     

Electron diffraction study of various lattice defects in a Bi<Subscript>4</Subscript>Ge<Subscript>3</Subscript>O<Subscript>12</Subscript> crystal

Lattice defects in a scintillation detector made of Bi₄Ge₃O₁₂ (BGO) could severely impact detector efficiency via non-radiative transfer of electron excitation, thus making thorough investigations of these defects highly important. Here we present a combined experimental and theoretical study of two- and three-dimensional defects in a Czochralski-grown BGO crystal. Upon examination by transmission electron microscopy the selected-area electron diffraction (SAED) patterns in two neighboring parts of the specimen reveal different kinds of two- and three-dimensional defects. Three sub-grains misoriented at 2.47° with reference to each other and probable presence of stacking faults lying in {011} planes were observed in the first examined local area. The SAED image taken from an area in the close neighborhood is much more complicated and is explained in terms of the superposition of reflections from: (i) a partially textured GeO₂ second-phase inclusion; (ii) the basic lattice of BGO and (iii) a superlattice-like structure based on the BGO lattice. The atomic structure of such a superlattice-like structure was theoretically modeled and the corresponding simulated SAED patterns were found to be in good agreement with the experimentally observed one.     

Structural and magnetic investigations of the xCuO(100-x)[70TeO2·25B2O3·5SrF2] glasses

The xCuO(100-x)[70TeO₂·25B₂O₃·5SrF₂] vitreous system was studied in the 0.3≤x≤20 mol %CuO concentration range, by means of electron paramagnetic resonance (EPR) and magnetic susceptibility measurements. At low concentrations the Cu²⁺ ions are in axially distorted octahedral symmetry units giving resonance absorptions at g≈4.3. For x≥3 mol %CuO the copper ions are mostly involved in clusters yielding resonance absorptions at g≈2.05 in the EPR spectrum. Non-magnetic Cu⁺ ions are present in samples with x>5 mol %CuO. Only dipole–dipole interactions involving the copper ions were evidenced in this glass system. Ligand field fluctuations were revealed in all investigated samples. Received: 24 August 2000 / Accepted: 17 November 2000 / Published online: 21 March 2001     

电子碰撞Ga,As, Pt,W和Au原子Lα X射线产生截面的理论计算

利用修改后的MBELL模型,研究了L壳层的相对论效应和离子效应对快电子碰撞电离Lα X射线产生截面的影响.通过在BELL模型中引入相对论效应和离子效应,基于相对论性的L壳层的电子碰撞电离截面的理论,计算了Ga,As,Pt,W和Au的L壳层电子碰撞电离截面,并将其转化成Lα X射线产生截面,计算结果表明考虑到相对论效应和离子效应后,修改后的MBELL的Lα X射线产生截面结果明显优于BELL的计算结果,并和最近的文献实验数值 关键词： 快电子 Lα射线')" href="#">Lα射线 电离截面 相对论效应     

Optical Absorption Spectra of Gd2BaCoO5 and Y2BaCoO5

The marked differences found in the optical spectra of the brown coloured G₂BaCoO₅ and the green coloured Y₂BaCoO₅ oxides, have been explained taking into account the different crystal structures that they present. While Gd₂BaCoO₅ shows orthorhombic symmetry, space group lmmm, with the cobalt located at distorted octahedral coordination (CoO₆), the Y₂BaCoO₅ crystallizes with orthorhombic symmetry, space group Pnma, in which the cobalt is surrounded by five oxygen atoms, forming distorted square pyramids (CoO₅) which belong to the C_4v group symmetry.     

Optical Absorption Spectra of Gd2BaCoO5 and Y2BaCoO5

The marked differences found in the optical spectra of the brown coloured Gd₂BaCoO₅ and the green coloured Y₂BaCoO₅ oxides, have been explained taking into account the different crystal structures that they present. While Gd₂BaCoO₅ shows orthorhombic symmetry, space group Immm, with the cobalt located at distorted octahedral coordination (CoO₆), the Y₂BaCoO₅ crystallizes with orthorhombic symmetry, space group Pnma, in which the cobalt is surrounded by five oxygen atoms, forming distorted square pyramids (CoO₅) which have C_4V as point symmetry.     

Synthesis and spectroscopic studies of iron (III) complex with a quinolone family member (pipemidic acid)

The interaction of iron (III) with pipemidic acid, Hpipem, afforded the complex [Fe (pipem) (HO)₂ (H₂O)]₂. The new complex has been characterised by elemental analyses, infra-red, EPR and XPS spectroscopies. The monoanion, pipem, exhibits O, O ligation through the carbonyl and carboxylato oxygen atoms. Six coordinate dimer distorted octahedral configuration has been proposed for [Fe (pipem) (HO)₂ (H₂O)]₂.     

Synthesis, crystal structure, Cu doped EPR, thermal and voltammetric studies of [Ni(isonicotinamide)2(H2O)4]·(sac)2 single crystal

The single crystal of [Ni(ina)₂(H₂O)₄]·(sac)₂, (NINS), (ina is isonicotinamide and sac is saccharinate) complex has been prepared and its structural, spectroscopic and thermal properties have been determined. The title complex crystallizes in monoclinic system with space group P2₁/c, Z=2. The octahedral Ni(II) ion, which rides on a crystallographic centre of symmetry, is coordinated by two monodentate ina ligands through the ring nitrogen and four aqua ligands to form discrete [Ni(ina)₂(H₂O)₄] unit, which captures two saccharinate ions in up and down positions, each through intermolecular hydrogen bands. The magnetic environment of copper(II) doped NINS crystal has also been identified by electron paramagnetic resonance (EPR) technique. The g and A values of Cu²⁺ doped NINS single crystal were calculated from the EPR spectra recorded in three mutually perpendicular planes. These values indicated that the paramagnetic centre has a rhombic symmetry with the Cu²⁺ ion having distorted octahedral environment. The complex exhibits only metal centred electroactivity in the potential range of −2.00, 1.25 V versus Ag/AgCl reference electrode.     

Infrared vibration spectroscopy of molecular adsorbates on tungsten using reflection inelastic electron scattering

The observation of adsorbate vibrational energies in the range, 30 ?, hv_vib ? 1000 meV, by electron-energy-loss spectroscopy, provides detailed information on the geometry of atomic and molecular complexes. The “surface normal dipole selection rule”, is discussed and illustrated with results obtained for CO and C₂H₂ adsorption on the principal low-index faces of tungsten, viz.: W(100), W(110) and W(111) using a high-resolution electron reflection spectrometer. Specifically, the behaviour of chemisorbedd diatomic carbon monoxide and polyatomic acetylene is compared as a function of coverage and surface crystallography. Comparison is made with the spectral information obtained by reflection infrared spectroscopy and recent ultraviolet photoelectron spectroscopy studies of the chemisorption binding energies. The energy loss spectra are discussed in terms of current adsorbate models and the possible formation of “distorted rehybridized surface molecular complexes” based on molecular orbital theories of organometallic compounds.     

Structure and surface characterization of ZrO2-Y2O3-Cr2O3 system

3-mol% Y₂O₃ and 0.3 to 3-mol % Cr₂O₃ co-doped ZrO₂ nanopowders were synthesized using co-precipitation technique and investigated by terms of X-ray diffraction, transmission electron microscopy and X-ray photoelectron spectroscopy. Structural analysis shows no significant impact of chromium on powders structure except of presence of small amount of m-phase. Surface analysis reveals segregation of yttrium and chromium atoms to the surface along with surface enrichment by oxygen that can be attributed to residual water. Chromium surface atoms present in three oxidation states with catalytically active Cr²⁺ sites possibly controlling m-phase appearance through lattice distortion.     

The structure and photoluminescence properties of TiO<Subscript>2</Subscript>-coated ZnS nanowires

The structure and photoluminescence properties of TiO₂-coated ZnS nanowires were investigated. ZnS nanowires were synthesized by thermal evaporation of ZnS powder and then coated with TiO₂ by using the metal organic chemical vapor deposition (MOCVD) technique. We performed scanning electron microscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy, and photoluminescence (PL) spectroscopy to characterize the as-synthesized and TiO₂-coated ZnS nanowires. TEM and XRD analyses revealed that the ZnS core and the TiO₂ coatings had crystalline zinc blende and crystalline anatase structures, respectively. PL measurement at room temperature showed that the as-synthesized ZnS nanowires had two emissions: a blue emission centered in the range from 430 to 440 nm and a green emission at around 515 nm. The green emission was found to be dominant in the ZnS nanowires coated with TiO₂ by MOCVD at 350°C for one or more hours, while the blue emission was dominant in the as-synthesized ZnS nanowires. Also the mechanisms of the emissions were discussed.     

Total cross sections of electron scattering by several sulfur-containing molecules OCS, SO2, SF4, SF6, SF5CF3, SO2Cl2 and SO2ClF at 30–5000?eV

Total cross sections of electron scattering by several sulfur-containing molecules OCS, SO₂, SF₄, SF₆, SF₅CF₃, SO₂Cl₂ and SO₂ClF are calculated at the Hartree-Fork level employing the modified additivity rule approach. The modified additivity rule approach, which was proposed by Shi et al. [Eur. Phys. J. D 45, 253 (2007); Nucl. Instrum. Meth. B 254, 205 (2007)], takes into consideration that the contributions of the geometric shielding effect vary as the energy of incident electrons, the target’s molecular dimension and the atomic and electronic numbers in the molecule. The present investigations cover the impact energies ranging from 30 to 5000 eV. The quantitative total cross sections are compared with those obtained by experiments and other theories. Good agreement is observed even at energies of several tens of eV. It shows that the modified additivity rule approach is applicable to carry out the total cross section calculations of electron scattering by these sulfur-containing molecules at intermediate and high energies, especially over the energy range above 100 eV or so. In the present calculations, the atoms are still represented by the spherical complex optical potential, which is composed of static, exchange, polarization and absorption terms.     

Size and density control of silicon oxide nanowires by rapid thermal annealing and their growth mechanism

In this work, we demonstrate a fast approach to grow SiO₂ nanowires by rapid thermal annealing (RTA). The material characteristics of SiO₂ nanowires are investigated by field emission scanning electron microscopy, high-resolution transmission electron microscopy (HRTEM), high-angle annular dark-field (HAADF) imaging, electron energy loss spectroscopy (EELS), and energy-filtered TEM (EFTEM). The HAADF images show that the wire tip is predominantly composed of Pt with brighter contrast, while the elemental mappings in EFTEM and EELS spectra reveal that the wire consists of Si and O elements. The SiO₂ nanowires are amorphous with featureless contrast in HRTEM images after RTA at 900°C. Furthermore, the nanowire length and diameter are found to be dependent on the initial Pt film thickness. It is suggested that a high SiO₂ growth rate of >1 μm/min can be achieved by RTA, showing a promising way to enable large-area fabrication of nanowires.