A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.

Structural stability and electronic state of transition metal trimers

Ground state geometries were searched for transition metal trimers Sc-3, Y-3, La-3, Lu-3, Ti-3, Zr-3, and Hf-3 by density functional methods. For all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (Zr-3 and Hf-3) or near equilateral triangle (Ti-3, Sc-3, Y-3, La-3, and Lu-3). For rare earth trimers Sc-3, Y-3, La-3, and Lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. Isosceles triangle at doublet state is the competitive candidate for the ground state. For Zr-3 and Hf-3, equilateral triangle at singlet state is the most stable. For Ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. For Sc-3, Zr-3, and Hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (Zr-3) or fluxional (Sc-3 and Hf-3). For Y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that Y-3 is a bent molecule for the ground state.

Theoretical investigation of epitaxial deformation and the hcp-bcc transition of alkali metals

The deformation of alkali metals K, Rb, and Cs under epitaxial deformation is studied via the ab initio pseudopotential plane wave method using the local-density approximation. Under loading from the stable fee phase, metastable stares along directions [001], [111], and [201] are identified. One metastable state, presented at direction [201], has a very low symmetry in contrast to the planes [001] and [201]. Our results show that the softening direction and sequences of growth is significantly affected by the existence of the metastable states and magnitude of the energy barrier. The resulting softening sequences from soft to hard are [201], [110], [001], and [111] under biaxial compression and [001], [111], [201], and [110] under biaxial tension. An orthorhombic deformation path is used to investigate the fact, that the structure of the alkali films K and Cs evolve from the quasihexagonal structure into the (110)-oriented bcc structure, observed by experiments.

Two Bifurcation Transition Processes in Floating Half Zone Convection of Larger Prandtl Number Fluid

Processes of the onset oscillation in the thermocapillaxy convection under the Earth's gravity are investigated by the numerical simulation and experiments in a floating half zone of large Prandtl number with different volume ratio. Both computational and experimental results show that the steady and axisymmetric convection turns to the oscillatory convection of m=1 for the slender liquid bridge, and to the oscillatory convection before a steady and 3D asymmetric state for the case of a fat liquid bridge. It implies that, there are two critical Marangoni numbers related, respectively, to these two bifurcation transitions for the fat liquid bridge. The computational results agree with the results of ground-based experiments.

Ductile To Brittle Transition In Dynamic Fracture Of Brittle Bulk Metallic Glass

We report an unusual transition from a locally ductile to a pure brittle fracture in the dynamic fracture of brittle Mg65Cu20Gd10 bulk metallic glass. The fractographic evolution from a dimple structure to a periodic corrugation pattern and then to the mirror zone along the crack propagation direction during the dynamic fracture process is discussed within the framework of the meniscus instability of the fracture process zone. This work might provide an important clue in understanding of the energy dissipation mechanism for dynamic crack propagation in brittle glassy materials. (C) 2008 American Institute of Physics.

Features of the supercritical transition in the wake of a circular cylinder

The features of the wake behind a uniform circular cylinder at Re = 200, which is just beyond the critical Reynolds number of 3-D transition, are investigated in detail by direct numerical simulations by solving 3-D incompressible Navier-Stokes equations using mixed spectral-spectral-element method. The high-order splitting algorithm based on the mixed stiffly stable scheme is employed in the time discretization. Due to the nonlinear evolution of the secondary instability of the wake, the spanwise modes with different wavelengths emerge. The spanwise characteristic length determines the transition features and global properties of the wake. The existence of the spanwise phase difference of the primary vortices shedding is confirmed by Fourier analysis of the time series of the spanwise vorticity and attributed. to the dominant spanwise mode. The spatial energy distributions of various modes and the velocity profiles in the near wake are obtained. The numerical results indicate that the near wake is in 3-D quasi-periodic laminar state with transitional behaviors at this supercritical Reynolds number.

Information Preservation Modeling of Rayleigh-Benard Transition from Thermal Conduction to Convection

Onset and evolution of the Rayleigh-Benard (R-B) convection are investigated using the Information Preservation (IP) method. The information velocity and temperature are updated using the Octant Flux Splitting (OFS) model developed by Masters & Ye based on the Maxwell transport equation suggested by Sun & Boyd. Statistical noise inherent in particle approaches such as the direct simulation Monte Carlo (DSMC) method is effectively reduced by the IP method, and therefore the evolutions from an initial quiescent fluid to a final steady state are shown clearly. An interesting phenomenon is observed: when the Rayleigh number (Ra) exceeds its critical value, there exists an obvious incubation stage. During the incubation stage, the vortex structure clearly appears and evolves, whereas the Nusselt number (Nu) of the lower plate is close to unity. After the incubation stage, the vortex velocity and Nu rapidly increase, and the flow field quickly reaches a steady, convective state. A relation of Nu to Ra given by IP agrees with those given by DSMC, the classical theory and experimental data.

Upconversion luminescence from E-2 state of Cr3+ in Al2O3 crystal by infrared femtosecond laser irradiation

Visible upconversion luminescence was observed in Cr3+: Al2O3 crystal under focused femtosecond laser irradiation. The luminescence spectra show that the upconversion luminescence originates from the E-2-(4)A(2) transition of Cr3+. The dependence of the fluorescence intensity of Cr3+ on the pump power reveals that a two-photon absorption process dominates in the conversion of infrared radiation to the visible emission. It is suggested that the simultaneous absorption of two infrared photons produces the population of upper excited states, which leads to the characteristic visible emission from E-2 state of Cr3+.

Color centers and charge state recharge in gamma-irradiated Yb : YAP

Gamma-ray irradiation induced color centers and charge state recharge of impurity and doped ion in 10 at.% Yb:YAP have been studied. The change in the additional absorption (AA) spectra is mainly related to the charge exchange of the impurity Fe2+, Fe3+ and Yb3+ ions. Two impurity color center bands at 255 and 313 nm were attributed to Fe3+ and Fe2+ ions, respectively. The broad AA band centered at 385 nm may be associated with the cation vacancies and F-type center. The transition Yb3+ -> Yb2+ takes place in the process of gamma-irradiation. Oxygen annealing and gamma-ray irradiation lead to an opposite effect on the absorption properties of the Yb:YAP crystal. In the air annealing process, the transition Fe2+ -> Fe3+ and Yb2+ -> Yb3+ take place and the color centers responsible for the 385 nm band was destroyed. (c) 2005 Elsevier B.V. All rights reserved.

First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Fabrication and optical optimization of spot-size converters with strong cladding layers

A silicon-on-insulator (SOI) optical fiber-to-waveguide spot-size converter (SSC) overlaid with specially treated silica is investigated for integrated optical circuits. Unlike the conventional process of simply depositing the hot silica on silicon waveguides, two successive layers of silicon dioxide were grown on etched SSC structures by PECVD (plasma-enhanced chemical vapor deposition). The two layers have 0.8% index contrast and supply stronger cladding for an incident light beam. Additionally, this process is able to reduce the effective refractive index of the input mode to less than 1.47 (extremely close to that of the fiber), substantially weakening the unwanted back reflection. Exploiting this technology, it was demonstrated that the SSC showed a theoretical low mode mismatch loss of 1.23 dB for a TE-like mode and has an experimental coupling efficiency of 66%.