Adsorption and Diffusion of Pt and Au on the Stoichiometric and Reduced TiO2 Rutile (110) Surfaces

A comparative first principles pseudopotential study of the adsorption and migration profiles of single Pt and Au atoms on the stoichiometric and reduced TiO2 rutile (110) surfaces is presented. Pt and Au behave similarly with respect to (i) most favorable adsorption sites, which are found to be the hollow and substitutional sites on the stoichiometric and reduced surfaces, respectively, (ii) the large increase in their binding energy (by ~1.7 eV) when the surface is reduced, and (iii) their low migration barrier near 0.15 eV on the stoichiometric surface. Pt, on the other hand, binds more strongly (by ~2 eV) to both surfaces. On the stoichiometric surface, Pt migration pattern is expected to be one-dimensional, which is primarily influenced by interactions with O atoms. Au migration is expected to be two-dimensional, with Au-Ti interactions playing a more important role. On the reduced surface, the migration barrier for Pt diffusion is significantly larger compared to Au.Comment: 3 figures, 1 table, submitted to PR

Ab Initio Structural Energetics of Beta-Si3N4 Surfaces

Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is found to have a hexagonal cross section and a faceted dome-like base in agreement with experimental observations. The large atomic relaxations on the prismatic planes are driven by the tendency of Si to saturate its dangling bonds, which gives rise to resonant-bond configurations or planar sp^2-type bonding. We predict three bare surfaces with lower energies than the open-ring (10-10) surface observed at the interface, which indicate that non-stoichiometry and the presence of the rare-earth oxide play crucial roles in determining the termination of the Si3N4 matrix grains.Comment: 4 Pages, 4 Figures, 1 tabl

Decays of the ρ^(1−+)\hat\rho(1^{-+}) Exotic Hybrid and η\eta-η′\eta' Mixing

QCD sum-rules are used to calculate the $\hat\rho(1^{-+})\to\pi\eta, \pi\eta'$ decay widths of the exotic hybrid in two different $\eta-\eta'$ mixing schemes. In the conventional flavour octet-singlet mixing scheme, the decay widths are both found to be small, while in the recently-proposed quark mixing scheme, the decay width $\Gamma_{\hat\rho\to\eta\pi}\approx 250 MeV$ is large compared with the decay width $\Gamma_{\hat\rho\to\eta^\prime\pi}\approx 20 MeV$. These results provide some insight into $\eta$-$\eta'$ mixing and hybrid decay features.Comment: latex2e, 11 pages with 4 embedded eps figures. v 2 corrects reference [5] and minor error in equation (11

Pseudo Goldstones at Future Colliders from the Extended Bess Model

We consider the production of the lightest pseudo-Goldstone bosons at future colliders through the vector resonances predicted by the extended BESS model, which consists of an effective lagrangian parametrization with dynamical symmetry breaking, describing scalar, vector and axial-vector bound states in a rather general framework. We find that the detection of pseudo-Goldstone pairs at LHC requires a careful evaluation of backgrounds. For e+e- collisions in the TeV range the backgrounds can be easily reduced and the detection of pseudo-Goldstone pairs is generally easier.Comment: 17 pages and 12 figures (included as a uuencoded tar file), LaTeX (style article), UGVA-DPT 1994/03-84

Hybrid Meson Decay Phenomenology

The phenomenology of a newly developed model of hybrid meson decay is developed. The decay mechanism is based on the heavy quark expansion of QCD and the strong coupling flux tube picture of nonperturbative glue. A comprehensive list of partial decay widths of a wide variety of light, $s\bar s$, $c\bar c$, and $b \bar b$ hybrid mesons is presented. Results which appear approximately universal are highlighted along with those which distinguish different hybrid decay models. Finally, we examine several interesting hybrid candidates in detail.Comment: 37 pages, 2 figures, 6 tables, Revte

Hybrid Decays

The heavy quark expansion of Quantum Chromodynamics and the strong coupling flux tube picture of nonperturbative glue are employed to develop the phenomenology of hybrid meson decays. The decay mechanism explicitly couples gluonic degrees of freedom to the pair produced quarks and hence does not obey the well known, but model-dependent, selection rule which states that hybrids do not decay to pairs of L=0 mesons. However, the nonperturbative nature of gluonic excitations in the flux tube picture leads to a new selection rule: light hybrids do not decay to pairs of identical mesons. New features of the model are highlighted and partial widths are presented for several low lying hybrid states.Comment: 13 pages, 1 table, revte

Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

Diffusion of Ti through the TiO2 (110) rutile surface plays a key role in the growth and reactivity of TiO2. To understand the fundamental aspects of this important process, we present an analysis of the diffusion of Ti adspecies at the stoichiometric TiO2(110) surface using complementary computational methodologies of density functional theory corrected for on-site Coulomb interactions (DFT+U) and a charge equilibration (QEq) atomistic potential to identify minimum energy pathways. We find that diffusion of Ti from the surface to subsurface (and vice versa) follows an intersticialcy exchange mechanism, involving exchange of surface Ti with the 6-fold coordinated Ti below the bridging oxygen rows. Diffusion in the subsurface between layers also follows an interstitialcy mechanism. The diffusion of Ti is discussed in light of continued attempts to understand the re-oxidation of non-stoichiometric TiO2(110) surfaces

Can the Mechanism for π1→ηπ,η′π\pi_1\to \eta\pi,\eta'\pi Hybrid Decays be Detected?

Two mechanisms for the $\pi_1$ ($J^{PC}=1^{-+}$) hybrid meson decay processes $\pi_1\to\eta\pi,\eta'\pi$ are investigated. These mechanisms are applied to $\phi\to\eta\gamma,\eta'\gamma$ and $J/\psi\to\eta\gamma,\eta'\gamma$ decays to illustrate the validity of the decay mechanisms and to obtain independent information on the coupling of $\eta,\eta'$ to quark and gluonic operators. From this information, we find that $\Gamma(\pi_1\to\eta\pi)/\Gamma(\pi_1\to\eta'\pi)$ is substantially different in the two decay mechanisms, and hence future experimental measurements of this ratio will provide valuable information for substantiating the hybrid nature of these states and for determining the mechanism for these hybrid decays.Comment: 5 pages, revtex, 1 eps figure embedded in manuscript. Analysis and references extended in v

Strain-Driven Mn-Reorganization in Overlithiated LixMn2O4 Epitaxial Thin-Film Electrodes

Lithium manganate LixMn2O4 (LMO) is a lithium ion cathode that suffers from the widely observed but poorly understood phenomenon of capacity loss due to Mn dissolution during electrochemical cycling. Here, operando X-ray reflectivity (low- and high-angle) is used to study the structure and morphology of epitaxial LMO (111) thin film cathodes undergoing lithium insertion and extraction to understand the inter-relationships between biaxial strain and Mn-dissolution. The initially strain-relieved LiMn2O4 films generate in-plane tensile and compressive strains for delithiated (x 1) charge states, respectively. The results reveal reversible Li insertion into LMO with no measurable Mn-loss for 0 1) reveals Mn loss from LMO along with dramatic changes in the intensity of the (111) Bragg peak that cannot be explained by Li stoichiometry. These results reveal a partially reversible site reorganization of Mn ions within the LMO film that is not seen in bulk reactions and indicates a transition in Mn-layer stoichiometry from 3:1 to 2:2 in alternating cation planes. Density functional theory calculations confirm that compressive strains (at x = 2) stabilize LMO structures with 2:2 Mn site distributions, therefore providing new insights into the role of lattice strain in the stability of LMO

Photo-- and Electroproduction of JPC=1−+J^{PC}=1^{-+} exotics

We estimate the kinematic dependence of the exclusive photo-- and electroproduction of $J^{PC}=1^{-+}$ exotic mesons due to $\pi$ exchange. We show that the kinematic dependence is largely independent of the exotic meson form factor, which is explicitly derived for a $1^{-+}$ isovector hybrid meson in the flux-tube model of Isgur and Paton. The relevance to experiments currently planned at Jefferson Lab is indicated.Comment: 15 pages, latex, epsf, 8 postscript figure