First principles analysis of the stability and diffusion of oxygen vacancies in meetal oxides

Oxygen vacancies in metal oxides are known to determine their chemistry and physics. The properties of neutral oxygen vacancies in metal oxides of increasing complexity (MgO, CaO, alpha-Al2O3, and ZnO) have been studied using density functional theory. Vacancy formation energies, vacancy-vacancy interaction, and the barriers for vacancy migration are determined and rationalized in terms of the ionicity, the Madelung potential, and lattice relaxation. It is found that the Madelung potential controls the oxygen vacancy properties of highly ionic oxides whereas a more complex picture arises for covalent ZnO.

Adsoption-induced restructuring of gold nanochains

The chemical properties of single-atomic chains of gold atoms are investigated using density functional calculations. The nanochains are shown to be unusually chemically active with strong chemisorption of oxygen atoms and carbon monoxide. The chemisorption energies vary significantly with the strain/stress conditions for the chain. Oxygen atoms are found to energetically prefer to get incorporated into a chain forming a new type of gold-oxygen nanochain with a conductance of one quantum unit. We suggest that the long bond lengths observed in electron microscopy investigations of gold chains can be due to oxygen incorporation.

Microquasar models for 3EG J1828+0142 and 3EG J1735-1500

Microquasars are promising candidates to emit high-energy gamma-rays. Moreover, statistical studies show that variable EGRET sources at low galactic latitudes could be associated with the inner spiral arms. The variable nature and the location in the Galaxy of the high-mass microquasars, concentrated in the galactic plane and within 55 degrees from the galactic center, give to these objects the status of likely counterparts of the variable low-latitude EGRET sources. We consider in this work the two most variable EGRET sources at low-latitudes: 3EG J1828+0142 and 3EG J1735-1500, proposing a microquasar model to explain the EGRET data in consistency with the observations at lower energies (from radio frequencies to soft gamma-rays) within the EGRET error box.

Effects of medium on nuclear properties in multifragmentation

In multifragmentation of hot nuclear matter, properties of fragments embedded in a soup of nucleonic gas and other fragments should be modified as compared with isolated nuclei. Such modifications are studied within a simple model where only nucleons and one kind of heavy nuclei are considered. The interaction between different species is described with a momentum-dependent two-body potential whose parameters are fitted to reproduce properties of cold isolated nuclei. The internal energy of heavy fragments is parametrized according to a liquid-drop model with density- and temperature-dependent parameters. Calculations are carried out for several subnuclear densities and moderate temperatures, for isospin-symmetric and asymmetric systems. We find that the fragments get stretched due to interactions with the medium and their binding energies decrease with increasing temperature and density of nuclear matter.

Massive protostars as gamma-ray sources.

Massive protostars have associated bipolar outflows with velocities of hundreds of km s-1. Such outflows can produce strong shocks when they interact with the ambient medium leading to regions of nonthermal radio emission. Aims. We aim at exploring under which conditions relativistic particles are accelerated at the terminal shocks of the protostellar jets and whether they can produce significant gamma-ray emission. Methods. We estimate the conditions necessary for particle acceleration up to very high energies and gamma-ray production in the nonthermal hot spots of jets associated with massive protostars embedded in dense molecular clouds. Results. We show that relativistic bremsstrahlung and proton-proton collisions can make molecular clouds with massive young stellar objects detectable by the Fermi satellite at MeV-GeV energies and by Cherenkov telescope arrays in the GeV-TeV range. Conclusions. Gamma-ray astronomy can be used to probe the physical conditions in star-forming regions and particle acceleration processes in the complex environment of massive molecular clouds.

Analytical Dirac-Hartree-Fock-Slater screening function for atoms (Z=1-92)

An analytical approximation, depending on five parameters, for the atomic screening function is proposed. The corresponding electrostatic potential takes a simple analytical form (superposition of three Yukawa potentials) well suited to most practical applications. Parameters in the screening function, determined by an analytical fitting procedure to Dirac-Hartree-Fock-Slater (DHFS) self-consistent data, are given for Z=1¿92. The reliability of this analytical approach is demonstrated by showing that (a) Born cross sections for elastic scattering of fast charged particles by the present analytical field and by the DHFS field practically coincide and (b) one-electron binding energies computed from the independent-particle model with our analytical field (corrected for exchange and electrostatic self-interaction) agree closely with the DHFS energy eigenvalues.

Importance of the embedding environment on the strain within small rings in siliceous materials

The effect of the local environment on the energetic strain within small (SiO)N rings (with N=2,3) in silica materials is investigated via periodic model systems employing density functional calculations. Through comparison of the energies of various nonterminated systems containing small rings in strained and relatively unstrained environments, with alpha quartz, we demonstrate how small ring strain is affected by the nature of the embedding environment. We compare our findings with numerous previously reported calculations, often predicting significantly different small-ring strain energies, leading to a critical assessment of methods of calculating accurate localized ring energies. The results have relevance for estimates of the strain-induced response (e.g., chemical, photo, and radio) of small silica rings, and the propensity for them to form in bulk glasses, thin films, and nanoclusters.

Design concepts for the Cherenkov Telescope Array CTA: an advanced facility for ground-based high-energy gamma-ray astronomy

Ground-based gamma-ray astronomy has had a major breakthrough with the impressive results obtained using systems of imaging atmospheric Cherenkov telescopes. Ground-based gamma-ray astronomy has a huge potential in astrophysics, particle physics and cosmology. CTA is an international initiative to build the next generation instrument, with a factor of 5-10 improvement in sensitivity in the 100 GeV-10 TeV range and the extension to energies well below 100 GeV and above 100 TeV. CTA will consist of two arrays (one in the north, one in the south) for full sky coverage and will be operated as open observatory. The design of CTA is based on currently available technology. This document reports on the status and presents the major design concepts of CTA.

Design concepts for the Cherenkov Telescope Array CTA: an advanced facility for ground-based high-energy gamma-ray astronomy

Ground-based gamma-ray astronomy has had a major breakthrough with the impressive results obtained using systems of imaging atmospheric Cherenkov telescopes. Ground-based gamma-ray astronomy has a huge potential in astrophysics, particle physics and cosmology. CTA is an international initiative to build the next generation instrument, with a factor of 5-10 improvement in sensitivity in the 100 GeV-10 TeV range and the extension to energies well below 100 GeV and above 100 TeV. CTA will consist of two arrays (one in the north, one in the south) for full sky coverage and will be operated as open observatory. The design of CTA is based on currently available technology. This document reports on the status and presents the major design concepts of CTA.