Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps: In a first step we evaluate the ab initio potential energy surface (PES) and determine an analytical representation. Then, in an independent second step dynamical calculations are performed on the analytical representation of the PES. Thus the dissociation dynamics is investigated without any crucial assumption except for the Born-Oppenheimer approximation which is anyhow employed when density-functional theory calculations are performed. The ab initio molecular dynamics is compared to detailed quantum dynamical calculations on exactly the same ab initio PES. The occurence of quantum oscillations in the sticking probability as a function of kinetic energy is addressed. They turn out to be very sensitive to the symmetry of the initial conditions. At low kinetic energies sticking is dominated by the steering effect which is illustrated using classical trajectories. The steering effects depends on the kinetic energy, but not on the mass of the molecules. Zero-point effects lead to strong differences between quantum and classical calculations of the sticking probability. The dependence of the sticking probability on the angle of incidence is analysed; it is found to be in good agreement with experimental data. The results show that the determination of the potential energy surface combined with high-dimensional dynamical calculations, in which all relevant degrees of freedon are taken into account, leads to a detailed understanding of the dissociation dynamics of hydrogen at a transition metal surface.Comment: 15 pages, 9 figures, subm. to Phys. Rev.

A Kinematically Complete Measurement of the Proton Structure Function F2 in the Resonance Region and Evaluation of Its Moments

We measured the inclusive electron-proton cross section in the nucleon resonance region (W < 2.5 GeV) at momentum transfers Q**2 below 4.5 (GeV/c)**2 with the CLAS detector. The large acceptance of CLAS allowed for the first time the measurement of the cross section in a large, contiguous two-dimensional range of Q**2 and x, making it possible to perform an integration of the data at fixed Q**2 over the whole significant x-interval. From these data we extracted the structure function F2 and, by including other world data, we studied the Q**2 evolution of its moments, Mn(Q**2), in order to estimate higher twist contributions. The small statistical and systematic uncertainties of the CLAS data allow a precise extraction of the higher twists and demand significant improvements in theoretical predictions for a meaningful comparison with new experimental results.Comment: revtex4 18 pp., 12 figure

First measurement of direct f0(980)f_0(980) photoproduction on the proton

We report on the results of the first measurement of exclusive $f_0(980)$ meson photoproduction on protons for $E_\gamma=3.0 - 3.8$ GeV and $-t = 0.4-1.0$ GeV$^2$. Data were collected with the CLAS detector at the Thomas Jefferson National Accelerator Facility. The resonance was detected via its decay in the $\pi^+ \pi^-$ channel by performing a partial wave analysis of the reaction $\gamma p \to p \pi^+ \pi^-$. Clear evidence of the $f_0(980)$ meson was found in the interference between $P$ and $S$ waves at $M_{\pi^+ \pi^-}\sim 1$ GeV. The $S$-wave differential cross section integrated in the mass range of the $f_0(980)$ was found to be a factor of 50 smaller than the cross section for the $\rho$ meson. This is the first time the $f_0(980)$ meson has been measured in a photoproduction experiment

A Bayesian analysis of pentaquark signals from CLAS data

We examine the results of two measurements by the CLAS collaboration, one of which claimed evidence for a $\Theta^{+}$ pentaquark, whilst the other found no such evidence. The unique feature of these two experiments was that they were performed with the same experimental setup. Using a Bayesian analysis we find that the results of the two experiments are in fact compatible with each other, but that the first measurement did not contain sufficient information to determine unambiguously the existence of a $\Theta^{+}$. Further, we suggest a means by which the existence of a new candidate particle can be tested in a rigorous manner.Comment: 5 pages, 3 figure

Tip-functionalized carbon nanotubes under electric fields

We investigated the electronic structures of chemically modified carbon nanotube tips under electric fields using density functional calculations. Hydrogen, oxygen, and hydroxyl group-terminated nanotubes have been considered as field emitters or probe tips. In the case of the open-ended tubes, the field emission originates primarily from the dangling-bond states localized at the edge, whereas the pentagonal defects are the main source of the field emission in the capped tubes. The open-ended nanotube with a zigzag edge is an efficient field emitter because of the localized electronic states around the Fermi level and the atomic alignment of carbon-carbon bonds along with external electric fields. Tip functionalization alters the local density of states as well as the chemical selectivity of nanotubes in various ways. The correlations between atomic geometries of chemically functionalized tips and their electronic structures are further discussed. We propose that a hydrogen-terminated tube would be a promising probe tip for selective chemical imaging.open252

Beam Spin Asymmetries in DVCS with CLAS at 4 .8 GeV

We report measurements of the beam spin asymmetry in Deeply Virtual Compton Scattering (DVCS) at an electron beam energy of 4.8 GeV using the CLAS detector at the Thomas Jefferson National Accelerator Facility. The DVCS beam spin asymmetry has been measured in a wide range of kinematics, 1(GeV/c)$^2$ $<Q^2<2.8$(GeV/c)$^2$, $0.12<x_B<0.48$, and 0.1 (GeV/c)$^2$ $<-t<0.8$(GeV/c)$^2$, using the reaction \pEpX. The number of H$(e,e^{\prime}\gamma p)$ and H$(e,e^{\prime}\pi^0 p)$ events are separated in each $(Q^2,x_B,t)$ bin by a fit to the line shape of the H$(e,e^{\prime}p)X$ $M_x^2$ distribution. The validity of the method was studied in detail using experimental and simulated data. It was shown, that with the achieved missing mass squared resolution and the available statistics, the separation of DVCS-BH and $\pi^0$ events can reliably be done with less than 5% uncertainty. The $Q^2$- and $t$-dependences of the $\sin\phi$ moments of the asymmetry are extracted and compared with theoretical calculations

Deeply Virtual Compton Scattering Beam-Spin Asymmetries

The beam spin asymmetries in the hard exclusive electroproduction of photons on the proton (ep -> epg) were measured over a wide kinematic range and with high statistical accuracy. These asymmetries result from the interference of the Bethe-Heitler process and of deeply virtual Compton scattering. Over the whole kinematic range (x_B from 0.11 to 0.58, Q^2 from 1 to 4.8 GeV^2, -t from 0.09 to 1.8 GeV^2), the azimuthal dependence of the asymmetries is compatible with expectations from leading-twist dominance, A = a*sin(phi)/[1+c*cos(phi)]. This extensive set of data can thus be used to constrain significantly the generalized parton distributions of the nucleon in the valence quark sector.Comment: 1 tex file (6 pages), 4 (eps) figure

Tensor Polarization of the phi meson Photoproduced at High t

As part of a measurement of the cross section of $\phi$ meson photoproduction to high momentum transfer, we measured the polar angular decay distribution of the outgoing $K^+$ in the channel $\phi \to K^+K^-$ in the $\phi$ center-of-mass frame (the helicity frame). We find that s-channel helicity conservation (SCHC) holds in the kinematical range where $t$-channel exchange dominates (up to $-t \sim 2.5$ GeV$^2$ for $E_{\gamma}$=3.6 GeV). Above this momentum, $u$-channel production of a $\phi$ meson dominates and induces a violation of SCHC. The deduced value of the $\phi NN$ coupling constant lies in the upper range of previously reported values.Comment: 6 pages; 5 figure