Effects of relative orientation of the molecules on electron transport in molecular devices

Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer Au$_{7}$ and Ag$_{3}$ clusters sandwiched between the Al(100) electrodes are studied. In each device, two typical configurations with the clusters parallel and vertical to the electrodes are considered. It is found that the relative orientation affects the transport properties of these two devices completely differently. In the Al(100)-Au$_7$-Al(100) device, the conductance and the current of the parallel configuration are much larger than those in the vertical configuration, while in the Al(100)-Ag$_{3}$-Al(100) device, an opposite conclusion is obtained

Current rectification by asymmetric molecules: An ab initio study

We study current rectification effect in an asymmetric molecule HOOC-C$_6$H$_4$-(CH$_2$)$_n$ sandwiched between two Aluminum electrodes using an {\sl ab initio} nonequilibrium Green function method. The conductance of the system decreases exponentially with the increasing number $n$ of CH$_2$. The phenomenon of current rectification is observed such that a very small current appears at negative bias and a sharp negative differential resistance at a critical positive bias when $n\ge 2$. The rectification effect arises from the asymmetric structure of the molecule and the molecule-electrode couplings. A significant rectification ratio of $\sim$38 can be achieved when $n=5$.Comment: to appear in J. Chem. Phy

Bis[(1-methyl-1H-benzimidazol-2-yl)methanol-κ2 N 3,O]bis­(thio­cyanato-κN)cobalt(II) methanol solvate

In the mononuclear title complex, [Co(NCS)2(C9H10N2O)2]·CH3OH, the cobalt(II) ion is surrounded by two (1-methyl-1H-benzimidazol-2-yl)methanol bidentate ligands and two thio­cyanate ligands, and exhibits a distorted octa­hedral coordination by four N atoms and two O atoms. The structure is consolidated by hydrogen bonds between the organic ligand, thio­cyanate anion and the uncoordinated methanol mol­ecule, leading to a chain along [100]

Systematic investigation of the rotational bands in nuclei with Z≈100Z \approx 100 using a particle-number conserving method based on a cranked shell model

The rotational bands in nuclei with $Z \approx 100$ are investigated systematically by using a cranked shell model (CSM) with the pairing correlations treated by a particle-number conserving (PNC) method, in which the blocking effects are taken into account exactly. By fitting the experimental single-particle spectra in these nuclei, a new set of Nilsson parameters ($\kappa$ and $\mu$) and deformation parameters ($\varepsilon_2$ and $\varepsilon_4$) are proposed. The experimental kinematic moments of inertia for the rotational bands in even-even, odd-$A$ and odd-odd nuclei, and the bandhead energies of the 1-quasiparticle bands in odd-$A$ nuclei, are reproduced quite well by the PNC-CSM calculations. By analyzing the $\omega$-dependence of the occupation probability of each cranked Nilsson orbital near the Fermi surface and the contributions of valence orbitals in each major shell to the angular momentum alignment, the upbending mechanism in this region is understood clearly.Comment: 21 pages, 24 figures, extended version of arXiv: 1101.3607 (Phys. Rev. C83, 011304R); added refs.; added Fig. 4 and discussions; Phys. Rev. C, in pres

Diazido­bis[(1-methyl-1H-benzimidazol-2-yl)methanol-κ2 N 3,O]manganese(II)

The title complex, [Mn(N3)2(C9H10N2O)2], possesses crystallographically imposed twofold symmetry. The MnII atom is coordinated by four N atoms and two O atoms in a distorted octa­hedral geometry. The crystal packing is stabilized by strong inter­molecular O—H⋯N hydrogen bonds

Rotation and alignment of high-jj orbitals in transfermium nuclei

The structure of nuclei with $Z\sim100$ is investigated systematically by the Cranked Shell Model (CSM) with pairing correlations treated by a Particle-Number Conserving (PNC) method. In the PNC method, the particle number is conserved and the Pauli blocking effects are taken into account exactly. By fitting the experimental single-particle spectra in these nuclei, a new set of Nilsson parameters ($\kappa$ and $\mu$) is proposed. The experimental kinematic moments of inertia and the band-head energies are reproduced quite well by the PNC-CSM calculations. The band crossing, the effects of high-$j$ intruder orbitals and deformation are discussed in detail.Comment: To appear in the Proceedings of the International Nuclear Physics Conference (INPC2013), June 2-7, 2013, Florence, Ital

Nuclear superfluidity for antimagnetic rotation in 105^{105}Cd and 106^{106}Cd

The effect of nuclear superfluidity on antimagnetic rotation bands in $^{105}$Cd and $^{106}$Cd are investigated by the cranked shell model with the pairing correlations and the blocking effects treated by a particle-number conserving method. The experimental moments of inertia and the reduced $B(E2)$ transition values are excellently reproduced. The nuclear superfluidity is essential to reproduce the experimental moments of inertia. The two-shears-like mechanism for the antimagnetic rotation is investigated by examining the shears angle, i.e., the closing of the two proton hole angular momenta, and its sensitive dependence on the nuclear superfluidity is revealed.Comment: 14 pages, 4 figure

Linear Phase Tuning of Spin Torque Oscillators Using In-Plane Microwave Fields

Session FA: Spin Dynamics and MicromagneticsWe demonstrate numerically and analytically that a nano-pillar spin torque oscillator (STO), operating either with in-plane or out-ofplane free-layer precession, locks to a microwave field ( ) having the same frequency as the STO. By varying the spatial direction of the microwave field, we further show the preferred phase shift ( ) between the STO and can be tuned in a linear fashion. We explain this phenomenon by using a magnetic-energy-based analysis. Our results provide a way to synchronize serially connected STOs by tuning the phase shift of each individual STO with external microwave field, which may enhance the locking efficiency, the locking range, and the output power of the serially connected STOs.published_or_final_versio

Teleporting a quantum state in a subset of the whole Hilbert space

We investigate the lower bound of the amount of entanglement for faithfully teleporting a quantum state belonging to a subset of the whole Hilbert space. Moreover, when the quantum state belongs to a set composed of two states, a probabilistic teleportation scheme is presented using a non-maximally entangled state as the quantum channel. We also calculate the average transmission efficiency of this scheme.Comment: 4 pages, no figur