Photoelectron imaging spectroscopy and theoretical investigation of ZrSi

The photoelectron spectrum of ZrSi(-) has been measured at two different photon energies: 2.33 eV and 3.49 eV, providing electron binding energy and photoelectron angular distribution information. The obtained vertical detachment energy of ZrSi(-) is 1.584(14) eV. The neutral ground and excited state terms are assigned based on experimental and theoretical results. The ground state of ZrSi is tentatively assigned as a (3)Σ(+) state with a configuration of 1σ(2) 1π(4) 1δ(0) 2σ(1) 3σ(1). A low lying (3)Π(i) neutral excited state is identified to be 0.238 eV (1919 cm(-1)) above the ground state. The anion ground state is designated as a (2)Σ(+) state with a 1σ(2) 1π(4) 1δ(0) 2σ(2) 3σ(1) valence electron configuration. A Franck-Condon (FC) simulation of the photoelectron spectrum has been carried out. For the (3)Σ(+) ← (2)Σ(+) band, theoretically calculated bond lengths and frequencies are used in the FC calculation which give good agreement with experiment, while for the (3)Π(i) ← (2)Σ(+) band, the ZrSi bond length is estimated from the FC spectrum. Comparisons are made with previously published theoretical studies and inconsistencies are pointed out. To the best of our knowledge, this study provides the first spectroscopic information on the transition metal-silicon diatomic, ZrSi.     

Science at the Hard X-ray Diffraction Limit (XDL2011), Part 1

There is growing excitement in the synchrotron materials science community about the potential of nearly diffraction-limited, high-repetition rate, hard X-ray sources, such as an Energy Recovery Linac (ERL) or an Ultimate Storage Ring (USR), and that these sources will pave the way to scientific insights and discoveries not possible with existing facilities. These future sources will deliver highly coherent, nearly diffraction-limited X-ray beams that will power ultra-intense, nanometer-scale X-ray probes and imaging capabilities approaching atomic resolution. They will produce X-ray pulses at MHz to GHz repetition rates and span pulse durations from below 50 femtoseconds to tens of picoseconds, enabling new classes of experiments in hard X-ray science.     

Correlated Fractal Percolation and the Palis Conjecture

Let F ₁ and F ₂ be independent copies of one-dimensional correlated fractal percolation, with almost sure Hausdorff dimensions dim?_H(F ₁) and dim?_H(F ₂). Consider the following question: does dim?_H(F ₁)+dim?_H(F ₂)>1 imply that their algebraic difference F ₁?F ₂ will contain an interval? The well known Palis conjecture states that ‘generically’ this should be true. Recent work by Kuijvenhoven and the first author (Dekking and Kuijvenhoven in J. Eur. Math. Soc., to appear) on random Cantor sets cannot answer this question as their condition on the joint survival distributions of the generating process is not satisfied by correlated fractal percolation. We develop a new condition which permits us to solve the problem, and we prove that the condition of Dekking and Kuijvenhoven (J. Eur. Math. Soc., to appear) implies our condition. Independently of this we give a solution to the critical case, yielding that a strong version of the Palis conjecture holds for fractal percolation and correlated fractal percolation: the algebraic difference contains an interval almost surely if and only if the sum of the Hausdorff dimensions of the random Cantor sets exceeds one.     

A computational DFT analysis of OH chemisorption on catalytic Pt(111) nanoparticles

In this article, various energies and geometries of pure platinum nanoparticles and those of platinum nanoparticles with adsorbed OH were investigated. Fourteen different platinum clusters of 3–40 atoms were studied using spin-unrestricted density functional theory (DFT) with a double numerical plus polarization basis set. This range of sizes gave enough information for establishing the general trends that were the primary goal of the study. Three different shapes of platinum clusters were presented, and the effect of cluster size on binding energy, total energy, and HOMO–LUMO energy gap was investigated. Subsequently, same calculations were performed for those selected Pt clusters with OH adsorbate on the surface. The results show that the stability of both the pure clusters and the clusters with adsorbed OH molecule increases with an increase of cluster size. This fact indicates that direct influence of the size of Pt cluster on the reaction rate is possible, and the understanding of how cluster size would affect binding energy is important. As expected, the effect of cluster size on total energy of molecule was shown to be a linear function independent of cluster type. We also found that optimized (stable) Pt clusters were bigger in size than that of the initial clusters, or clusters with bulk geometry.     

Laboratory simulation of atmospheric turbulence-induced optical wavefront distortion

Real-time liquid crystal television-based technique for simulating optical wavefront distortion due to atmospheric turbulence is presented and demonstrated. A liquid crystal television (LCTV) operating in the “phase mostly” mode was used as an array of spatially correlated phase delays. A movie of the arrays in motion was then generated and displayed on the LCTV. The turbulence simulation system was verified by passing a collimated and doubled diode pumped Nd:YVO₄ laser beam (532 nm) through the transparent LCTV screen. The beam was then passed through a lens and the power spectra of the turbulence information carrying beam was detected as a measure of the far-field distribution. The same collimated laser beam, without the LCTV, was also transmitted down an open-air range and the power spectra detected as a measure of a real far-field distribution. Accepted turbulence parameters were measured for both arrangements and then compared.     

Implantation of the 111In/Cd Probe as InO− Ion for Radioisotope Tracer Studies

A radioisotope ion implanter has been developed using a cesium-sputtering, negative ion source, which offers versatility and sustained operation. Employing the molecular ¹¹¹In¹⁶O⁻ ion, μCi activities of the radioisotope probe ¹¹¹In/Cd have been implanted into different material hosts. The implanted tracer activity has been shown to be sufficient for LTNO, NMRON and PAC. A new NMRON resonance for ¹¹¹InAg was observed at 75.08 MHz. In₂O₃ powder performed well as the radioisotope carrier in the ion source, with the ratio of radioisotope and parasitic ion current being typically 4 × 10⁻⁴.     

Effect of particle size on the photochromic response of PWA/SiO2 nanocomposite

A series of photochromic phosphotungstic acid (PWA)/SiO₂ composites were synthesized using the sol-gel method. Depending on the feeding schedule of PWA during synthesis, the size of the formed PWA/SiO₂ particles varied considerably from as small as 1.2 nm to ca. 10 nm. With decreasing silica particle size, the total contact area/interaction between SiO₂ and PWA increases, as revealed by FT-IR and solid-state ²⁹Si-NMR analyses. Particularly, when the size of PWA/SiO₂ is ~1 nm, crystallization of PWA is inhibited, and PWA presents as amorphous molecular entities distributing uniformly in the SiO₂ host, which is in evidence in the XRD spectroscopy and HR-TEM imaging. In contrast, substantial crystallization of PWA takes place when PWA/SiO₂ particles are as large as 10 nm, in which case less amount of surface free Si-OH is available for PWA to make bonds with. Photochromism occurs activated by ultraviolet light irradiation. The rate of coloration/bleaching is found to depend strongly on the particle size of PWA/SiO₂; specifically, the rate increases twice when the particle size is reduced from 10 nm to 1.2 nm.