Structure of the Pyridine-Chloranil Complex in Solution: A Surprise from Depolarized Hyper-Rayleigh Scattering Measurements

In this article, we report the structure of a 1:1 charge transfer complex between pyridine (PYR) and chloranil (CHL) in solution (CHCl(3)) from the measurement of hyperpolarizability (beta(HRS)) and linear and circular depolarization ratios, D and D', respectively, by the hyper-Rayleigh scattering technique and state-of-the-art quantum chemical calculations. Using linearly (electric field vector along X) and circularly polarized incident light, respectively, we have measured two macroscopic depolarization ratios D = I(X,X)(2 omega)/I(X,Z)(2 omega) and D' = I(X,C)(2 omega)/I(Z,C)(2 omega) in the laboratory fixed XYZ frame by detecting the second harmonic (SH) scattered light in a polarization resolved fashion. The stabilization energy and the optical gap calculated through the MP2/cc-pVDZ method using Gaussian09 were not significantly different to distinguish between the cofacial and T-shape structures. Only when the experimentally obtained beta(HRS) and the depolarization ratios, D and D', were matched with the theoretically computed values from single and double configuration interaction (SDCI) calculations performed using the ZINDO-SCRF technique, we concluded that the room temperature equilibrium structure of the complex is cofacial. This is in sharp contrast to an earlier theoretical prediction of the T-shape structure of the complex.

Charge Density Analysis of a Pentaborate Ion in an Ammonium Borate: Toward the Understanding of Topological Features in Borate Minerals

Structural and charge density distribution studies have been carried out on a single crystal data of an ammonium borate, [C(10)H(26)N(4)][B(5)O(6)(OH)(4)](2), synthesized by solvothermal method. Further, the experimentally observed geometry is used for the theoretical charge density calculations using the B3LYP/6-31G** level of theory, and the results are compared with the experimental values. Topological analysis of charge density based on the Atoms in Molecules approach for B-O bonds exhibit mixed covalent/ionic character. Detailed analysis of the hydrogen bonds in the crystal structure in the ammonium borate provides insights into the understanding of the reaction pathways that net atomic charges and electrostatic potential isosurfaces also give additional such systems. could result in the formation of borate minerals. The input to evaluate chemical and physical properties in such systems.

Dual wavelength CO2‐N2‐CS2 gasdynamic laser

A new method for producing simultaneous lasing at 10.6 μm and 38.3 μm in a CO2‐N2‐CS2 gasdynamic laser is presented. The theoretical analysis predicts small‐signal gain values of the order 0.21 m−1 for 10.6 μm lasing in CO2 molecules and 0.085 m−1 for 38.3 μm lasing in CS2 molecules, indicating the possibility of dual wave lasing.

Simple theoretical analysis of the Fowler-Nordheim field emission from microstructures and quantum wires of optoelectronic materials

We present a simplified theoretical formulation of the Fowler-Nordheim field emission (FNFE) under magnetic quantization and also in quantum wires of optoelectronic materials on the basis of a newly formulated electron dispersion law in the presence of strong electric field within the framework of k.p formalism taking InAs, InSb, GaAs, Hg(1-x)Cd(x)Te and In(1-x)Ga(x) As(y)P(1-y) lattice matched to InP as examples. The FNFE exhibits oscillations with inverse quantizing magnetic field and electron concentration due to SdH effect and increases with increasing electric field. For quantum wires the FNFE increases with increasing film thickness due to the existence van-Hove singularity and the magnitude of the quantum jumps are not of same height indicating the signature of the band structure of the material concerned. The appearance of the humps of the respective curves is due to the redistribution of the electrons among the quantized energy levels when the quantum numbers corresponding to the highest occupied level changes from one fixed value to the others. Although the field current varies in various manners with all the variables in all the limiting cases as evident from all the curves, the rates of variations are totally band-structure dependent. Under certain limiting conditions, all the results as derived in this paper get transformed in to well known Fowler-Nordheim formula. (C) 2011 Elsevier Ltd. All rights reserved.

Transport, optical and magnetotransport properties of hetero-epitaxial InAsxSb1−x/GaAs(x0.06) and bulk View the MathML source crystals: experiment and theoretical analysis

We briefly review the growth and structural properties of View the MathML source bulk single crystals and View the MathML source epitaxial films grown on semi-insulating GaAs substrates. Temperature-dependent transport measurements on these samples are then correlated with the information obtained from structural (XRD, TEM, SEM) and optical (FTIR absorption) investigations. The temperature dependence of mobility and the Hall coefficient are theoretically modelled by exactly solving the linearized Boltzmann transport equation by inversion of the collision matrix and the relative role of various scattering mechanisms in limiting the low temperature and View the MathML source mobility is estimated. Finally, the first observation of Shubnikov oscillations in InAsSb is discussed.

Simple theoretical analysis of the photoemission from quantum confined effective mass superlattices of optoelectronic materials

The photoemission from quantum wires and dots of effective mass superlattices of optoelectronic materials was investigated on the basis of newly formulated electron energy spectra, in the presence of external light waves, which controls the transport properties of ultra-small electronic devices under intense radiation. The effect of magnetic quantization on the photoemission from the aforementioned superlattices, together with quantum well superlattices under magnetic quantization, has also been investigated in this regard. It appears, taking HgTe/Hg1-xCdxTe and InxGa1-xAs/InP effective mass superlattices, that the photoemission from these quantized structures is enhanced with increasing photon energy in quantized steps and shows oscillatory dependences with the increasing carrier concentration. In addition, the photoemission decreases with increasing light intensity and wavelength as well as with increasing thickness exhibiting oscillatory spikes. The strong dependence of the photoemission on the light intensity reflects the direct signature of light waves on the carrier energy spectra. The content of this paper finds six different applications in the fields of low dimensional systems in general.

Barrier Inhomogeneity and Electrical Properties of InN Nanodots/Si Heterojunction Diodes

The electrical transport behavior of n-n indium nitride nanodot-silicon (InN ND-Si) heterostructure Schottky diodes is reported here, which have been fabricated by plasma-assisted molecular beam epitaxy. InN ND structures were grown on a 20 nm InN buffer layer on Si substrates. These dots were found to be single crystalline and grown along [0 0 0 1] direction. Temperature-dependent current density-voltage plots (J-V-T) reveal that the ideality factor (eta) and Schottky barrier height (SBH) (Phi(B)) are temperature dependent. The incorrect values of the Richardson constant (A**) produced suggest an inhomogeneous barrier. Descriptions of the experimental results were explained by using two models. First one is barrier height inhomogeneities (BHIs) model, in which considering an effective area of the inhomogeneous contact provided a procedure for a correct determination of A**. The Richardson constant is extracted similar to 110 A cm(-2) K(-2) using the BHI model and that is in very good agreement with the theoretical value of 112 A cm(-2) K(-2). The second model uses Gaussian statistics and by this, mean barrier height Phi(0) and A** were found to be 0.69 eV and 113 A cm(-2) K(-2), respectively.