Ion implantation damage of silicon as observed by optical reflection spectroscopy in the 1 to 6 eV region

Optical reflection spectra of crystalline, sputtered, and ion implanted silicon specimens are presented. Characteristic aspects of the spectra of ion implanted specimens are related to lattice damage

Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis

Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms. Furthermore, by neglecting certain types of molecular interactions such as charge penetration and charge transfer, most classical force fields must rely on, but do not always demonstrate, how cancellation of errors occurs among the remaining molecular interactions accounted for such as exchange repulsion, electrostatics, and polarization. In this work we present the first generation of the (many-body) MB-UCB force field that explicitly accounts for the decomposed molecular interactions commensurate with a variational energy decomposition analysis, including charge transfer, with force field design choices that reduce the computational expense of the MB-UCB potential while remaining accurate. We optimize parameters using only single water molecule and water cluster data up through pentamers, with no fitting to condensed phase data, and we demonstrate that high accuracy is maintained when the force field is subsequently validated against conformational energies of larger water cluster data sets, radial distribution functions of the liquid phase, and the temperature dependence of thermodynamic and transport water properties. We conclude that MB-UCB is comparable in performance to MB-Pol, but is less expensive and more transferable by eliminating the need to represent short-ranged interactions through large parameter fits to high order polynomials

High multipole transitions in NIXS: valence and hybridization in 4f systems

Momentum-transfer (q) dependent non-resonant inelastic x-ray scattering measurements were made at the N4,5 edges for several rare earth compounds. With increasing q, giant dipole resonances diminish, to be replaced by strong multiplet lines at lower energy transfer. These multiplets result from two different orders of multipole scattering and are distinct for systems with simple 4f^0 and 4f^1 initial states. A many-body theoretical treatment of the multiplets agrees well with the experimental data on ionic La and Ce phosphate reference compounds. Comparing measurements on CeO2 and CeRh3 to the theory and the phosphates indicates sensitivity to hybridization as observed by a broadening of 4f^0-related multiplet features. We expect such strong, nondipole features to be generic for NIXS from f-electron systems

Age and growth of spiny dogfish (Squalus acanthias) in the Gulf of Alaska: analysis of alternative growth models

Ten growth models were fitted to age and growth data for spiny dogfish (Squalus acanthias) in the Gulf of Alaska. Previous studies of spiny dogfish growth have all fitted the t0 formulation of the von Bertalanffy model without examination of alternative models. Among the alternatives, we present a new two-phase von Bertalanffy growth model formulation with a logistically scaled k parameter and which estimates L0. A total of 1602 dogfish were aged from opportunistic collections with longline, rod and reel, set net, and trawling gear in the eastern and central Gulf of Alaska between 2004 and 2007. Ages were estimated from the median band count of three independent readings of the second dorsal spine plus the estimated number of worn bands for worn spines. Owing to a lack of small dogfish in the samples, lengths at age of small individuals were back-calculated from a subsample of 153 dogfish with unworn spines. The von Bertalanffy, two-parameter von Bertalanffy, two-phase von Bertalanffy, Gompertz, two-parameter Gompertz, and logistic models were fitted to length-at-age data for each sex separately, both with and without back-calculated lengths at age. The two-phase von Bertalanffy growth model produced the statistically best fit for both sexes of Gulf of Alaska spiny dogfish, resulting in L∞ = 87.2 and 102.5 cm and k= 0.106 and 0.058 for males and females, respectively

Enhanced Molecular Orientation Induced by Molecular Anti-Alignment

We explore the role of laser induced anti-alignment in enhancing molecular orientation. A field-free enhanced orientation via anti-alignment scheme is presented, which combines a linearly polarized femtosecond laser pulse with a half-cycle pulse. The laser pulse induces transient anti-alignment in the plane orthogonal to the field polarization, while the half-cycle pulse leads to the orientation. We identify two qualitatively different enhancement mechanisms depending on the pulse order, and optimize their effects using classical and quantum models both at zero and non-zero temperature

Molecular Gas in the Powerful Radio Galaxies 3C~31 and 3C~264: Major or Minor Mergers?

We report the detection of $^{12}$CO~($1 \to 0$) and $^{12}$CO~($2 \to 1$) emission from the central regions ($\lesssim 5$--$10 {\rm kpc}$) of the two powerful radio galaxies 3C~31 and 3C~264. Their individual CO emission exhibits a double-horned line profile that is characteristic of an inclined rotating disk with a central depression at the rising part of its rotation curve. The inferred disk or ring distributions of the molecular gas is consistent with the observed presence of dust disks or rings detected optically in the cores of both galaxies. For a CO to H$_2$ conversion factor similar to that of our Galaxy, the corresponding total mass in molecular hydrogen gas is $(1.3 \pm 0.2) \times 10^9 {\rm M_{\odot}}$ in 3C~31 and $(0.31 \pm 0.06) \times 10^9 {\rm M_{\odot}}$ in 3C~264. Despite their relatively large molecular-gas masses and other peculiarities, both 3C~31 and 3C~264, as well as many other powerful radio galaxies in the (revised) 3C catalog, are known to lie within the fundamental plane of normal elliptical galaxies. We reason that if their gas originates from the mergers of two gas-rich disk galaxies, as has been invoked to explain the molecular gas in other radio galaxies, then both 3C~31 and 3C~264 must have merged a long time (a few billion years or more) ago but their remnant elliptical galaxies only recently (last tens of millions of years or less) become active in radio. Instead, we argue that the cannibalism of gas-rich galaxies provides a simpler explanation for the origin of molecular gas in the elliptical hosts of radio galaxies. Given the transient nature of their observed disturbances, these galaxies probably become active in radio soon after the accretion event when sufficient molecular gas agglomerates in their nuclei.Comment: 16 pages, 1 JPEG figure attached, accepted for publication in ApJ