Ab initio study of the alternating current impedance of a molecular junction

The small-bias conductance of the C6 molecule, stretched between two metallic leads, is studied using time-dependent density functional theory within the adiabatic local density approximation. The leads are modeled by jellium slabs, the electronic density and the current density are described on a grid, whereas the core electrons and the highly oscillating valence orbitals are approximated using standard norm-conserving pseudopotentials. The jellium leads are supplemented by a complex absorbing potential that serves to absorb charge reaching the edge of the electrodes and hence mimic irreversible flow into the macroscopic metal. The system is rapidly exposed to a ramp potential directed along the C6 axis, which gives rise to the onset of charge and current oscillations. As time progresses, a fast redistribution of the molecular charge is observed, which translates into a direct current response. Accompanying the dc signal, alternating current fluctuations of charge and currents within the molecule and the metallic leads are observed. These form the complex impedance of the molecule and are especially strong at the plasmon frequency of the leads and the lowest excitation peak of C6. We study the molecular conductance in two limits: the strong coupling limit, where the edge atoms of the chain are submerged in the jellium and the weak coupling case, where the carbon atoms and the leads do not overlap spatially.     

A new escape channel for ultracold neutrons in traps

A surprising new escape channel for ultracold neutrons (UCNs) in traps was reported recently. It could be relevant to the long-standing puzzle of the “too high” loss rate of UCNs from traps, which has yet to be completely understood and eliminated. In the present work we positively identify the new phenomenon and investigate it in detail. The escape of UCNs from traps is due to rare events in which their energy undergoes a small increase (∼10⁻⁷ eV). The reason for such an energy gain and its impact on the physics of UCN storage is still to be investigated. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 3, 175–180 (10 August 1999) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Alignment of nanoparticles in polymer matrices

This paper briefly summarizes the state of the art in the field of designing composites containing semiconductor nanoparticles distributed in a polymer matrix. Special attention is focused on (i) nanocomposites based on block copolymers and (ii) LC polymer matrices capable of controlling the localization and alignment of nanoparticles.     

A boundary collocation method for the solution of a flow problem in a complex three-dimensional porous medium

A flow problem in a complex three-dimensional domain with a free surface and mixed-type boundary conditions is solved by the boundary collocation method. The solution is expressed as a combination of source functions distributed all around the domain close to the boundary, plus a special basis function to take care of a corner singularity. The resulting procedure is compared with the boundary integral elements method and is found to be simpler and more flexible to implement and faster to compute.     

Students' Understanding of the Particulate Nature of Matter

The particulate nature of matter is identified in science education standards as one of the fundamental concepts that students should understand at the middle school level. However, science education research in indicates that secondary school students have difficulties understanding the structure of matter. The purpose of the study is to describe how engaging in an extended project‐based unit developed urban middle school students' understanding of the particulate nature of matter. Multiple sources of data were collected, including pre‐ and posttests, interviews, students' drawings, and video recordings of classroom activities. One teacher and her five classes were chosen for an indepth study. Analyses of data show that after experiencing a series of learning activities the majority of students acquired substantial content knowledge. Additionally, the finding indicates that students' understanding of the particulate nature of matter improved over time and that they retained and even reinforced their understanding after applying the concept. Discussions of the design features of curriculum and the teacher's use of multiple representations might provide insights into the effectiveness of learning activities in the unit.     

Reagent-free Nazarov cyclisations

A new protocol for Nazarov cyclisation is described that involves simple heating of dienones in the absence of any external Lewis acid.     

Direct determination of the hole density of states in undoped and doped amorphous organic films with high lateral resolution

We investigate the density of states (DOS) for hole transport in undoped and doped amorphous organic films using high lateral resolution Kelvin probe force microscopy. Measurements are done on field effect transistors made of N,N1-diphenyl-N, N1-bis(1-naphthyl)-1,10-biphenyl-4,4II-diamine undoped or p doped with tetrafluoro-tetracyanoquinodimethane. We determine the DOS structure of the undoped material, including an anomalous peak related to interfaces between regions of different surface potential, the DOS doping-induced broadening, and doping-induced sharp peaks on the main DOS distribution.     

Translational entanglement via collisions: how much quantum information is obtainable?

We study collisions mediated by finite-range potentials as a tool for generating translational entanglement between unbound particles or multipartite systems. The general analysis is applied to one-dimensional scattering, where resonances and the initial phase-space distribution are shown to determine the degree of postcollisional entanglement.     

Femtosecond pulse-shape modulation at nanosecond rates

We report high-rate, computer-controlled femtosecond pulse shaping by use of an electro-optical gallium arsenide optical phased-array modulator with 2304 controlled waveguides. It provides fast modulation speed of both spectral phases and amplitudes. Limited by the driving electronics of our current setup, we were able to update a pulse shape in approximately 30 ns. This technique paves the way toward individual shaping of every single pulse of typical femtosecond mode-locked oscillators.     

Bonding criteria for diatomic molecular orbitals and inter-relations among them

Bonding criteria for molecular orbitals in diatomic molecules are discussed. An orbital force criterion is shown to have several conceptual and practical advantages, providing a basis for the investigation of inter-relations among many of the commonly employed criteria.It is found that interconsistency among those criteria is guaranteed, within the framework of Koopmans' Theorem, if the orbital energies are monotonic in the range (R _e, ).The application of the orbital force criterion to the second row homonuclear diatomics exhibits reasonable chemical trends concerning the valence-shell orbitals, as well as indications of a slightly antibonding nature of the inner orbitals.Based on a section of a thesis to be submitted by Y.T. to the Senate of the Technion-Israel Institute of Technology, in partial fulfilment of the requirements for the D.Sc. degree