First-principles study of electron dynamics with explicit treatment of momentum dispersion on Si nanowires along different directions

ABSTRACT

In this research, ground-state electronic structure and optical properties along with photoinduced electron dynamics of Si nanowires oriented in various directions are reviewed. These nanowires are significant functional units of future nano-electronic devices. All observables are computed for a distribution of wave vectors at ambient temperature. Optical properties are computed under the approximation of momentum conservation. The total absorption is composed of partial contributions from fixed values of momentum. The on-the-fly non-adiabatic couplings obtained along the ab initio molecular dynamics nuclear trajectories are used as parameters for Redfield density matrix equation of motion. The main outcomes of this study are transition energies, light absorption spectra, electron and hole relaxation rates, and electron transport properties. The results of these calculations would contribute to the understanding of the mechanism of electron transfer process on the Si nanowires for optoelectronic applications.     

New type of tetrazine‐substituted metallophthalocyanines by microwave irradiation: Synthesis and characterization

5,6‐bis(4‐methylphenyl)‐2,3‐dihydro‐1,2,3,4‐tetrazine 2 was synthesized by the dimerization of ethyl p‐methylbenzoateformylhydrazone 1 in hydrazinehydrate solution. 2,3‐bis(4‐methylphenyl)‐6,7,14,15‐tetrahydro[1,2,3,4]tetrazino [2,3d][1,8, 4,5]benzodithia‐diazecine‐10,11‐dicarbonitrile 4 was sythesized by cyclization reaction of tetrazine monomer 2 onto 1,2‐bis‐(2‐iodoethylmercapto)‐4,5‐dicyanobenzene 3 . Co(II) and Cu(II) phthalocyanine complexes were prepared by reaction of the dinitrile compound ( 4 ) with the chlorides of Co(II), Cu(II), and DMAE at 175°C, 350 W in a microwave oven for 10 min. Zn(II)‐phthalocyanine complex was prepared by reaction of the dinitrile compound 4 with the acetate of Zn(II) and DMAE at 175°C, 350 W in a microwave oven for 10 min. The new compounds were characterized by a combination of IR, ¹H‐NMR, ¹³C NMR, UV‐vis, elemental analysis, and MS spectral data. © 2010 Wiley Periodicals, Inc. Heteroatom Chem 21:456–461, 2010; View this article online at wileyonlinelibrary.com . DOI 10.1002/hc.20623     

Characterization of structural changes in aptamer films for controlled release nanodevices

The dimension of the conformational changes of DNA-aptamers which can be used as stimulus-responsive gate-keepers in controlled delivery nanodevices has been determined by acoustic wave-based sensors upon molecular recognition of a small-sized target, adenosine-5'-monophosphate (AMP).     

Symmetry and Integrability in the Classical Model of Zitterbewegung

We extended the Barut’s classical model of zitterbewegung from 3+1 dimensional spacetime into 2+1 and 1+1 dimensional spacetimes and discussed the symmetry and integrability properties of the model in 2+1, 1+1 and 3+1 dimensions. In these cases, the free particle current or the velocity of the particle can be decomposed as a constant convection current and polarization currents.     

N,N,N′,N′‐Tetra­methyl­ethyl­enedi­ammonium dichloride

The structure of the title compound, C₆H₁₈N₂²⁺.2Cl^?, has been determined and has a centre of symmetry. The mol­ecule has strong intermolecular hydrogen bonding between each Cl^? and an N—H bond [Cl?N = 3.012 (3) Å].     

Tautomeric properties and crystal structure of N-[2-hydroxy-1-naphthylidene]2,5-dichloroaniline

The title compound has been synthesised by the reaction of 2-hydroxy-1-naphthaldehyde with 2,5-dichloroaniline. The compound was characterized by elemental analysis, IR and UV-Visible techniques. The UV-Visible spectra of the Schiff base with OH group in ortho position to the imino group was studied in polar and nonpolar solvents in acidic and basic media. The structure of compound has been examined cyrstallographically. It crystallizes in the orthorhombic space group P2₁2₁2₁ with a = 6.059(1), b = 12.105(2) c = 20.006(2) Å, V = 1467.4(3) ų, D_x = 1.431 g.cm^-3 and Z = 4. The crystal structure was solved by direct methods and refined by full-matrix least squares. Molecule of the title compound N-[2-hydroxy-1-naphthylidene]2,5-dichloroaniline is nearly planar. The molecule contains a strong intramolecular N…H-O hydrogen bond between the imine and hydroxyl group [O1 and N1 = 2.540(4) Å]. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Resonance in viscous film flow over topography

We study viscous gravity-driven films flowing over periodically undulated substrates. Linear analysis describes resonance in steady flow along small bottom corrugations for films of arbitrary thickness. Depending on the dimensionless film thickness we find different regimes for the resonance, which is associated with the interaction of the undulated film with capillarygravity waves traveling against the flow. Nonlinear resonance produces higher harmonics and bistable resonance. The higher harmonics are due to higher harmonics resonance and due to the nonlinear coupling to lower harmonics. For the bistable resonance we derive a minimum model showing that the bistability corresponds essentially to that of the driven Duffing oscillator. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Influence of the bottom undulation on surface waves in thin film flow

We study gravity-driven viscous thin films flowing down an undulated plane. Applying the integral boundary-layer method we derive a set of two coupled PDEs for the film thickness and the flow rate. The steady state solution shows linear and nonlinear resonance. Based on this analytical solution we carry out a stability analysis with respect to surface waves and study wave generation and annihilation for time dependent flow. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Film flow over strongly undulated bottom profiles at low Reynolds numbers – Experimental study

We study gravity driven films of a Newtonian fluid flowing down sinusoidal bottom profiles. We give experimental evidence of vortices in the film flow under creeping flow conditions down to Reynolds numbers of the order of 10^–5. The vortices are created in the valleys of the undulated bottom profile. They are visualized employing a particle image velocimeter with fluorescent tracers. It turns out that the vortices are generated beyond a critical film thickness.     

A Bodipy-bearing pillar[5]arene for mimicking photosynthesis: Multi-fluorophoric light harvesting system

Herein, we submitted to the original synthesis, characterization, energy transfer mechanism of the Bodipy-bearing pillar[5]arene Bodipy and its reactants by employing of infrared, ¹H, ¹¹B, ¹³C, ¹⁹F-NMRs, UV–vis, fluorescence spectroscopy, melting point apparatus, CHN elemental analysis and mass spectroscopy. Preliminary UV–vis, fluorescence and excitation measurements were carried out in CH₂Cl₂ and the results revealed an effective fluorescence resonance energy transfer (FRET) system based on the interaction of pillar[5]arene and Bodipy derivative. ε_max of target molecule reached to a maximum value and it was found as 955 000?M^?1?cm^?1. This fluorescent macromolecule worked well for mimicking a light harvesting system with an energy transfer efficiency up to 92%.