Structure and Stability of Si(114)-(2x1)

We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed surface based on scanning tunneling microscopy images and first-principles total-energy calculations. The structure and stability of Si(114)-(2x1) arises from a balance between surface dangling bond reduction and surface stress relief, and provides a key to understanding the morphology of a family of surfaces oriented between (001) and (114).Comment: REVTeX, 4 pages + 3 figures. A preprint with high-resolution figures is available at http://cst-www.nrl.navy.mil/papers/si114.ps . To be published in Phys. Rev. Let

A hard metallic material: Osmium Diboride

We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interaction are 364 and 365 Gpa respectively, both are in good agreement with experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays an important role to form a hard material, is indicated both in charge density, atoms in molecules analysis, and density of states analysis. The good metallicity and hardness of OsB2 might suggest its potential application as hard conductors.Comment: Figures improve

Separable Dual Space Gaussian Pseudo-potentials

We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudo-potential to a wave-function can be done in an efficient way on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudo-potentials by extensive atomic and molecular test calculations.Comment: 16 pages, 4 postscript figure

A Therapeutic Chemical Chaperone Inhibits Cholera Intoxication and Unfolding/Translocation of the Cholera Toxin A1 Subunit

Cholera toxin (CT) travels as an intact AB5 protein toxin from the cell surface to the endoplasmic reticulum (ER) of an intoxicated cell. In the ER, the catalytic A1 subunit dissociates from the rest of the toxin. Translocation of CTA1 from the ER to the cytosol is then facilitated by the quality control mechanism of ER-associated degradation (ERAD). Thermal instability in the isolated CTA1 subunit generates an unfolded toxin conformation that acts as the trigger for ERAD-mediated translocation to the cytosol. In this work, we show by circular dichroism and fluorescence spectroscopy that exposure to 4-phenylbutyric acid (PBA) inhibited the thermal unfolding of CTA1. This, in turn, blocked the ER-to-cytosol export of CTA1 and productive intoxication of either cultured cells or rat ileal loops. In cell culture studies PBA did not affect CT trafficking to the ER, CTA1 dissociation from the holotoxin, or functioning of the ERAD system. PBA is currently used as a therapeutic agent to treat urea cycle disorders. Our data suggest PBA could also be used in a new application to prevent or possibly treat cholera

The Variable Jet of the Vela Pulsar

Observations of the Vela pulsar-wind nebula (PWN) with the Chandra X-ray Observatory have revealed a complex, variable PWN structure, including inner and outer arcs, a jet in the direction of the pulsar's proper motion, and a counter-jet in the opposite direction, embedded in diffuse nebular emission. From the analysis of thirteen Chandra observations spread over about 2.5 years we found that this outer jet shows particularly strong variability, changing its shape and brightness. We observed bright blobs in the outer jet moving away from the pulsar with apparent speeds (0.3-0.6)c and fading on time-scales of days to weeks. The spectrum of the outer jet fits a power-law model with a photon index of 1.3. The X-ray emission of the outer jet can be interpreted as synchrotron radiation of ultrarelativistic electrons/positrons. This interpretation allows one to estimate the magnetic field, ~100 microGauss, maximum energy of X-ray emitting electrons, $2 \times 10^{14}$ eV, and energy injection rate, $8\times 10^{33}$ erg/s, for the outer jet. In the summed PWN image, we see a faint, strongly bent, extension of the outer jet. The more extreme bends closer to the pulsar, as well as the apparent side motions of the outer jet, can be associated with kink instabilities of a magnetically confined, pinched jet flow. Another feature found in the summed image is a dim, 2'-long outer counter-jet, which also shows a power-law spectrum with photon index of 1.2-1.5. Southwest of the jet/counter-jet (i.e., approximately perpendicular to the direction of pulsar's proper motion), an extended region of diffuse emission is seen. Relativistic particles responsible for this radiation are apparently supplied by the outer jet.Comment: 13 pages, including 10 figures and 2 tables, accepted for publication in ApJ. The Vela Pulsar Jet movie and full resolution images are avaliable at http://www.astro.psu.edu/users/pavlov/vela_jet_movie.htm

Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

We have performed systematic first-principles calculations on di-carbide, -nitride, -oxide and -boride of platinum and osmium with the fluorite structure. It is found that only PtN$_{2}$, OsN$_{2}$ and OsO$_{2}$ are mechanically stable. In particular OsN$_{2}$ has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN$_{2}$ is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense packed fluorite structure.Comment: Phys. Rev. B 74,125118 (2006

Determining If Sex Bias Exists in Human Surgical Clinical Research

Sex is a variable that is poorly controlled for in clinical research

Impacts of Student-Led Sustainability Efforts at Fresno State

As California State University, Fresno (Fresno State) continues to develop institutional capacity to improve sustainability within the contexts of the Association for the Advancement of Sustainability in Higher Education (AASHE), the university mission, and strategic objectives identified by the California State University (CSU), student activism has played a critical role in establishing the groundwork for current efforts. Despite progress towards an overarching goal of integrating sustainability into all parts of the institution, near constant turnover within the institution and student-led organizations often leaves uncertainties about institutionalization, with questions often arising about the respective roles of faculty, staff, and students. It is also often unclear whether the sustainability efforts contributed by students acts to empower them or if it serves as an additional burden. In our research, we compare a case-study of our student-led efforts towards the integration of sustainability at Fresno State to a landscape analysis of integrative sustainability efforts findable across websites of all other CSUs. The aim of this paper is to examine the current roles that students are playing in both campus and system-wide sustainability efforts. Case study and landscape analysis results suggest that while students look to their campuses to provide sustainability leadership, youth-led efforts are apparently the most numerous in advancing efforts across the CSU system. This supports more contemporary views of students and the need for asset-mindedness, as well as the idea that educational institutions--who are charged with leading sustainability (i.e., AASHE)--can increase equity and reduce student burdens by recognizing, supporting, and intentionally collaborating with leading student efforts

Thermal Conversion of Guanylurea Dicyanamide into Graphitic Carbon Nitride via Prototype CNx Precursors

Guanylurea dicyanamide, [(H2N)C(-O)NHC(NH2)2][N(CN)2], has been synthesized by ion exchange reaction in aqueous solution and structurally characterized by single-crystal X-ray diffraction (C2/c, a = 2249.0(5) pm, b = 483.9(1) pm, c = 1382.4(3) pm, β = 99.49(3)°, V = 1483.8(5) × 106 pm3, T = 130 K). The thermal behavior of the molecular salt has been studied by thermal analysis, temperature-programmed X-ray powder diffraction, FTIR spectroscopy, and mass spectrometry between room temperature and 823 K. The results were interpreted on a molecular level in terms of a sequence of thermally induced addition, cyclization, and elimination reactions. As a consequence, melamine (2,4,6-triamino-1,3,5-triazine) is formed with concomitant loss of HNCO. Further condensation of melamine yields the prototypic CNx precursor melem (2,6,10-triamino-s-heptazine, C6N7(NH2)3), which alongside varying amounts of directly formed CNxHy material transforms into layered CNxHy phases without significant integration of oxygen into the core framework owing to the evaporation of HNCO. Thus, further evidence can be added to melamine and its condensation product melem acting as “key intermediates” in the synthetic pathway toward graphitic CNxHy materials, whose exact constitution is still a point at issue. Due to the characteristic formation process and hydrogen content a close relationship with the polymer melon is evident. In particular, the thermal transformation of guanylurea dicyanamide clearly demonstrates that the formation of volatile compounds such as HNCO during thermal decomposition may render a large variety of previously not considered molecular compounds suitable CNx precursors despite the presence of oxygen in the starting material

Anomalous enhancement of tetragonality in PbTiO3 induced by negative pressure

Using a first-principles approach based on density-functional theory, we find that a large tetragonal strain can be induced in PbTiO3 by application of a negative hydrostatic pressure. The structural parameters and the dielectric and dynamical properties are found to change abruptly near a crossover pressure, displaying a ``kinky'' behavior suggestive of proximity to a phase transition. Analogous calculations for BaTiO3 show that the same effect is also present there, but at much higher negative pressure. We investigate this unexpected behavior of PbTiO3 and discuss an interpretation involving a phenomenological description in terms of a reduced set of relevant degrees of freedom.Comment: 9 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/st_pbti/index.htm