Nanomechanics of a Hydrogen Molecule Suspended between Two Equally Charged Tips

Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximation. Ground state nuclear distribution, stability, and low vibrational excitation are investigated. Ground state results predict significant deviations from the BO treatment that is based on a potential energy surface (PES) obtained with the same QMC accuracy. The quantum mechanical distribution of molecular axis direction and bond length at a sub-nanometer level is fundamental for understanding nanomechanical dynamics with embedded hydrogen. Because of the tips' arrangement, cylindrical symmetry yields a uniform azimuthal distribution of the molecular axis vector relative to the tip-tip axis. With approaching tips towards each other, the QMC sampling shows an increasing loss of spherical symmetry with the molecular axis still uniformly distributed over the azimuthal angle but peaked at the tip-tip direction for negative tip charge while peaked at the equatorial plane for positive charge. This directional behavior can be switched between both stable configurations by changing the sign of the tip charge and by controlling the tip-tip distance. This suggests an application in the field of molecular machines.Comment: 20 pages, 10 figure

Effective calculation of LEED intensities using symmetry-adapted functions

The calculation of LEED intensities in a spherical-wave representation can be substantially simplified by symmetry relations. The wave field around each atom is expanded in symmetry-adapted functions where the local point symmetry of the atomic site applies. For overlayer systems with more than one atom per unit cell symmetry-adapted functions can be used when the division of the crystal into monoatomic subplanes is replaced by division into subplanes containing all symmetrically equivalent atomic positions

Variation in sequence and location of the fumonisin mycotoxin niosynthetic gene cluster in Fusarium

In Fusarium, the ability to produce fumonisins is governed by a 17-gene fumonisin biosynthetic gene (FUM) cluster. Here, we examined the cluster in F. oxysporum strain O-1890 and nine other species selected to represent a wide range of the genetic diversity within the GFSC

Raman, infrared and optical spectra of the spin-Peierls compound NaV_2O_5

We have measured polarized spectra of Raman scattering, infrared and optical transmission of NaV_2O_5 single crystals above the temperature of the spin-Peierls transition Tsp=35 K. Some of the far-infrared (FIR) phonon lines are strongly asymmetric, due to the spin-phonon interaction. In addition to the phonon lines, a broad band was observed in the c(aa)c Raman spectrum and in the E||a FIR transmission spectrum. A possible origin of these bands is discussed. The absorption band at 10000 cm-1 1.25 eV is attributed to vanadium d-d electronic transitions while the absorption edge above 3 eV is supposed to correspond to the onset of charge-transfer transitions.Comment: 7 figures, 8 page

Effect of bonding of a CO molecule on the conductance of atomic metal wires

We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near 0.5 of the quantum unit of conductance, for all metals. For Au, the intensity of this fractional conductance feature can be tuned with the bias voltage, and it disappears at high bias voltage (above $\sim$ 200 mV). The bonding of CO to Au appears to be weakest, and associated with monotomic Au wire formation.Comment: 6 figure

Clan structure analysis and new physics signals in pp collisions at LHC

The study of possible new physics signals in global event properties in pp collisions in full phase space and in rapidity intervals accessible at LHC is presented. The main characteristic is the presence of an elbow structure in final charged particle MD's in addition to the shoulder observed at lower c.m. energies.Comment: 9 pages, talk given at Focus on Multiplicity (Bari, Italy, June 2004

Scalar density fluctuation at critical end point in NJL model

Soft mode near the critical end point in the phase diagram of two-flavor Nambu--Jona-Lasinio (NJL) model is investigated within the leading 1/N_c approximation with N_c being the number of the colors. It is explicitly shown by studying the spectral function of the scalar channel that the relevant soft mode is the scalar density fluctuation, which is coupled with the quark number density, while the sigma meson mode stays massive.Comment: 9 pages, 4 figure