Shape effects on the yield stress and deformation of silicon nanowires: A molecular dynamics simulation

The tension and compression of single-crystalline silicon nanowires (SiNWs) with different cross-sectional shapes are studied systematically using molecular dynamics simulation. The shape effects on the yield stresses are characterized. For the same surface to volume ratio, the circular cross-sectional SiNWs are stronger than the square cross-sectional ones under tensile loading, but reverse happens in compressive loading. With the atoms colored by least-squares atomic local shear strain, the deformation processes reveal that the failure modes of incipient yielding are dependent on the loading directions. The SiNWs under tensile loading slip in {111} surfaces, while the compressive loading leads the SiNWs to slip in the {110} surfaces. The present results are expected to contribute to the design of the silicon devices in nanosystems.

In situ surface topography measurement method of granite base in scanning wafer stage with laser interferometer

Topography of a granite surface has an effect on the vertical positioning of a wafer stage in a lithographic tool, when the wafer stage moves on the granite. The inaccurate measurement of the topography results in a bad leveling and focusing performance. In this paper, an in situ method to measure the topography of a granite surface with high accuracy is present. In this method, a high-order polynomial is set up to express the topography of the granite surface. Two double-frequency laser interferometers are used to measure the tilts of the wafer stage in the X- and Y-directions. From the sampling tilts information, the coefficients of the high-order polynomial can be obtained by a special algorithm. Experiment results shows that the measurement reproducibility of the method is better than 10 nm. (c) 2006 Elsevier GmbH. All rights reserved.

Intensity-moments characterization of general pulsed paraxial beams with the Wigner distribution function

On the basis of the space-time Wigner distribution function (STWDF), we use the matrix formalism to study the propagation laws for the intensity moments of quasi-monochromatic and polychromatic pulsed paraxial beams. The advantages of this approach are reviewed. Also, a least-squares fitting method for interpreting the physical meaning of the effective curvature matrix is described by means of the STWDF. Then the concept is extended to the higher-order situation, and what me believe is a novel technique for characterizing the beam phase is presented. (C) 1999 Optical Society of America [S0740-3232(99)001009-1].

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p '-DDT

The octanol-air partition coefficient (K-OA) is a key descriptor of chemicals partitioning between the atmosphere and environmental organic phases. Quantitative structure-property relationships (QSPR) are necessary to model and predict KOA from molecular structures. Based on 12 quantum chemical descriptors computed by the PM3 Hamiltonian, using partial least squares (PLS) analysis, a QSPR model for logarithms of K-OA to base 10 (log K-OA) for polychlorinated naphthalenes (PCNs), chlorobenzenes and p,p'-DDT was obtained. The cross-validated Q(cum)(2) value of the model is 0.973, indicating a good predictive ability of the model. The main factors governing log K-OA of the PCNs, chlorobenzenes, and p,p'-DDT are, in order of decreasing importance, molecular size and molecular ability of donating/accepting electrons to participate in intermolecular interactions. The intermolecular dispersive interactions play a leading role in governing log K-OA. The more chlorines in PCN and chlorobenzene molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) of the molecules leads to decreasing log K-OA values, implying possible intermolecular interactions between the molecules under study and octanol molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Quantitative relationships between molecular structures, environmental temperatures and octanol-air partition coefficients of PCDD/Fs

A concise quantitative model that incorporates information on both environmental temperature M and molecular structures, for logarithm of octanol-air partition coefficient (K-OA) to base 10 (logK(OA)) of PCDDs, was developed. Partial least squares (PLS) analysis together with 14 quantum chemical descriptors were used to develop the quantitative relationships between structures, environmental temperatures and properties (QRSETP) model. It has been validated that the obtained QRSETP model can be used to predict logK(OA) of other PCDDs. Molecular size, environmental temperature (T), q(+) (the most positive net atomic charge on hydrogen or chlorine atoms in PCDD molecules) and E-LUMO (the energy of the lowest unoccupied molecular orbital) are main factors governing logK(OA) of PCDD/Fs under study. The intermolecular dispersive interactions and thus the size of the molecules play a leading role in governing logK(OA). The more chlorines in PCDD molecules, the greater the logK(OA) values. Increasing E-LUMO values of the molecules leads to decreasing logK(OA) values, implying possible intermolecular interactions between the molecules under study and octanol molecules. Greater q(+) values results in greater intermolecular electrostatic repulsive interactions between PCDD and octanol molecules and smaller logK(OA) values. (C) 2002 Elsevier Science B.V. All rights reserved.

Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls

Based on nine quantum chemical descriptors computed by PM3 Hamiltonian, using partial least squares analysis, a significant quantitative structure-property relationship for the logarithm of octanol-air partition coefficients (log K-OA) of polychlorinated biphenyls (PCBs) was obtained. The cross-validated Q(cum)(2) value of the model is 0.962, indicating a good predictive ability. The intermolecular dispersive interactions and thus the size of the PCB molecules play a key role in governing log K-OA. The greater the size of PCB molecules, the greater the log K-OA values. Increasing E-LUMO (the energy of the lowest unoccupied molecular orbital) values of the PCBs leads to decreasing log K-OA values, indicating possible interactions between PCB and octanol molecules. Increasing Q(Cl)(+) (the most positive net atomic charges on a chlorine atom) and Q(C)(-) (the largest negative net atomic charge on a carbon atom) values of PCBs results in decreasing log K-OA values, implying possible intermolecular electrostatic interactions between octanol and PCB molecules. (C) 2002 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationships (QSPRs) on direct photolysis of PCDDs

By the use of partial least squares (PLS) method and 27 quantum chemical descriptors computed by PM3 Hamiltonian, a statistically significant QSPR were obtained for direct photolysis quantum yields (Y) of selected Polychlorinated dibenzo-p-dioxins (PCDDs). The QSPR can be used for prediction. The direct photolysis quantum yields of the PCDDs are dependent on the number of chlorine atoms bonded with the parent structures, the character of the carbon-oxygen bonds, and molecular polarity. Increasing bulkness and polarity of PCDDs lead to decrease of log Y values. Increasing the frontier molecular orbital energies (E-lumo and E-homo) and heat of formation (HOF) values leads to increase of log Y values. (C) 2001 Elsevier Science Ltd. All rights reserved.

Quantitative structure-property relationship study on reductive dehalogenation of selected halogenated aliphatic hydrocarbons in sediment slurries

In this study, by the use of partial least squares (PLS) method and 26 quantum chemical descriptors computed by PM3 Hamiltonian, a quantitative structure-property relationship (QSPR) model was developed for reductive dehalogenation rate constants of 13 halogenated aliphatic compounds in sediment slurry under anaerobic conditions. The model can be used to explain the dehalogenation mechanism. Halogenated aliphatic compounds with great energy of the lowest unoccupied molecular orbital (E-lumo), total energy (TE), electronic energy (EE), the smallest bond order of the carbon-halogen bonds (BO) and the most positive net atomic charges on an atom of the molecule (q(+)) values tend to be reductively dehalogenated slow, whereas halogenated aliphatic compounds with high values of molecular weight (Mw), average molecular polarizability (a) and core-core repulsion energy (CCR) values tend to be reductively dehalogenated fastest. (C) 2001 Published by Elsevier Science Ltd.

Quantitative structure-property relationship studies on n-octanol/water partitioning coefficients of PCDD/Fs

Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares (PLS) analysis, a significant quantitative structure-property relationship (QSPR) model for logK(ow) of polychlorinated dibenzo-p-dioxins and dibenzo-p-furans (PCDD/Fs) was obtained. The QSPR can be used for prediction. The intermolecular dispersive interactions and thus the bulkness of the PCDD/Fs are the main factors affecting the logK(ow). The more chlorines in the PCDD/F molecule, the greater the logK(ow) values. (C) 2001 Elsevier Science Ltd. All rights reserved.

QtUCP-A program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders

A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt (R) 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. it can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation. (C) 2008 Elsevier B.V. All rights reserved.

Measurement of a reciprocal four-port transmission line structure using the 16-term error model

A new method to measure reciprocal four-port structures, using a 16-term error model, is presented. The measurement is based on 5 two-port calibration standards connected to two of the ports, while the network analyzer is connected to the two remaining ports. Least-squares-fit data reduction techniques are used to lower error sensitivity. The effect of connectors is deembedded using closed-form equations. (C) 2007 Wiley Periodicals, Inc.

Kinetics of picosecond laser pulse induced charge separation and proton transfer in bacteriorhodopsin

Bacteriorhodopsin (BR) films oriented by an electrophoretic method are deposited on a transparent conductive ITO glass. A counterelectrode of copper and gelose gel is used to compose a sandwich-type photodetector with the structure of ITO/BR film/gelose gel/Cu. A single 30-ps laser pulse and a mode-locked pulse train are respectively used to excite the BR photodetector. The ultrafast failing edge and the bipolar response signal are measured by the digital oscilloscope under seven different time ranges. Marquardt nonlinear least squares fitting is used to fit all the experimental data and a good fitting equation is found to describe the kinetic process of the photoelectric signal. Data fitting resolves six exponential components that can be assigned to a seven-step BR photocycle model: BR-->K-->KL-->L-->M-->N-->O-->BR. Comparing tests of the BR photodetector with a 100-ps Si PIN photodiode demonstrates that this type of BIR photocletector has at least 100-ps response time and can also serve as a fast photoelectric switch. (C) 2003 Society of Photo-Optical Instrumentation Engineers.

Spectroscopic properties of anisotropic absorption in a neodymium-doped YAlO3 laser crystal

Absorption spectra of YAlO3:Nd for the three crystallographic axes are investigated at room temperature, The spectral strengths indicate that the absorption coefficient of YAlO3:Nd is anisotropic. The anisotropy of the local electric field acting on the rare-earth ion in a laser crystal is considered, An extended Judd-Ofelt theory is applied to calculate the absorption cross sections and oscillator strengths of the electric-dipole transitions in the different principal directions. Three groups of the phenomenological parameters are derived from a least-squares-fitting procedure. We also analyze theoretically the anisotropy of the optical absorption of YAlO3:Nd crystal in detail. (C) 1997 American Institute of Physics.

Theoretical Analysis and New Formulae for Half-Lives of Proton Emission

The proton radioactivity half-lives of spherical proton emitters are calculated by the cluster model with the contribution of a centrifugal potential barrier considered separately. The results are compared with the experimental data and other theoretical data, and good agreement is found for most nuclei. In addition, two formulae are proposed for the proton decay half-life of spherical proton emitters through the least squares fit to the experimental data available, and could reproduce the experimental half-lives successfully.

Retrieval of Electron Return Time from High-order Harmonics Generated in a Mixture of He and Ne Gases

In terms of single-atom induced dipole moment by Lewenstein model, we present the macroscopic high-order harmonic generation from mixed He and Ne gases with different mixture ratios by solving three-dimensional Maxwell's equation of harmonic field. And then we show the validity of mixture formulation by Wagner et al. [Phys. Rev. A 76 (2007) 061403(R)] in macroscopic response level. Finally, using least squares fitting we retrieve the electron return time of short trajectory by formulation in Kanai et al. [Phys. Rev. Lett. 98 (2007) 153904] when the gas jet is put after the laser focus.