Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study

We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results follow the trends of well-converged plane-wave DFT calculations for the size dependence of the optical gap, but they predict gaps that are 1-2 eV higher. They confirm that quantum confinement effects disappear in diamondoids larger than 1 nm, which have gaps below that of bulk diamond. Our QMC calculations predict a small exciton binding energy and a negative electron affinity (NEA) for diamondoids up to 1 nm, resulting from the delocalized nature of the lowest unoccupied molecular orbital. The NEA suggests a range of possible applications of diamondoids as low-voltage electron emitters

Formation and Disruption of Cosmological Low Mass Objects

We investigate the evolution of cosmological low mass (low virial temperature) objects and the formation of the first luminous objects. First, the `cooling diagram' for low mass objects is shown. We assess the cooling rate taking into account the contribution of H_2, which is not in chemical equilibrium generally, with a simple argument of time scales. The reaction rates and the cooling rate of H_2 are taken from the recent results by Galli & Palla (1998). Using this cooling diagram, we also estimate the formation condition of luminous objects taking into account the supernova (SN) disruption of virialized clouds. We find that the mass of the first luminous object is several times 10^7 solar mass, because smaller objects may be disrupted by the SNe before they become luminous. Metal pollution of low mass (Ly-alpha) clouds also discussed. The resultant metallicity of the clouds is about 1/1000 of the solar metallicity.Comment: 11 pages, 2 figures, To appear in ApJ

Ab initio Molecular Dynamics in Adaptive Coordinates

We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a molecular dynamics simulation of the CO_2 molecule, and allows to reproduce detailed features of its vibrational spectrum such as the splitting of the Raman sigma+_g mode caused by Fermi resonance. This new approach opens the way to highly accurate ab initio simulations of organic compounds.Comment: 11 pages, 3 PostScript figure

Nonaxisymmetric Evolution of Magnetically Subcritical Clouds: Bar Growth, Core Elongation, and Binary Formation

We have begun a systematic numerical study of the nonlinear growth of nonaxisymmetric perturbations during the ambipolar diffusion-driven evolution of initially magnetically subcritical molecular clouds, with an eye on the formation of binaries, multiple stellar systems and small clusters. In this initial study, we focus on the $m=2$ (or bar) mode, which is shown to be unstable during the dynamic collapse phase of cloud evolution after the central region has become magnetically supercritical. We find that, despite the presence of a strong magnetic field, the bar can grow fast enough that for a modest initial perturbation (at 5% level) a large aspect ratio is obtained during the isothermal phase of cloud collapse. The highly elongated bar is expected to fragment into small pieces during the subsequent adiabatic phase. Our calculations suggest that the strong magnetic fields observed in some star-forming clouds and envisioned in the standard picture of single star formation do not necessarily suppress bar growth and fragmentation; on the contrary, they may actually promote these processes, by allowing the clouds to have more than one (thermal) Jeans mass to begin with without collapsing promptly. Nonlinear growth of the bar mode in a direction perpendicular to the magnetic field, coupled with flattening along field lines, leads to the formation of supercritical cores that are triaxial in general. It removes a longstanding objection to the standard scenario of isolated star formation involving subcritical magnetic field and ambipolar diffusion based on the likely prolate shape inferred for dense cores. Continuted growth of the bar mode in already elongated starless cores, such as L1544, may lead to future binary and multiple star formation.Comment: 5 pages, 2 figures, accepted by ApJ

Triggering the Formation of Halo Globular Clusters with Galaxy Outflows

We investigate the interactions of high-redshift galaxy outflows with low-mass virialized (Tvir < 10,000K) clouds of primordial composition. While atomic cooling allows star formation in larger primordial objects, such "minihalos" are generally unable to form stars by themselves. However, the large population of high-redshift starburst galaxies may have induced widespread star formation in these objects, via shocks that caused intense cooling both through nonequilibrium H2 formation and metal-line emission. Using a simple analytic model, we show that the resulting star clusters naturally reproduce three key features of the observed population of halo globular clusters (GCs). First, the 10,000 K maximum virial temperature corresponds to the ~ 10^6 solar mass upper limit on the stellar mass of GCs. Secondly, the momentum imparted in such interactions is sufficient to strip the gas from its associated dark matter halo, explaining why GCs do not reside in dark matter potential wells. Finally, the mixing of ejected metals into the primordial gas is able to explain the ~ 0.1 dex homogeneity of stellar metallicities within a given GC, while at the same time allowing for a large spread in metallicity between different clusters. To study this possibility in detail, we use a simple 1D numerical model of turbulence transport to simulate mixing in cloud-outflow interactions. We find that as the shock shears across the side of the cloud, Kelvin-Helmholtz instabilities arise, which cause mixing of enriched material into > 20% of the cloud. Such estimates ignore the likely presence of large-scale vortices, however, which would further enhance turbulence generation. Thus quantitative mixing predictions must await more detailed numerical studies.Comment: 21 pages, 11 figures, Apj in pres

Cosmic Renaissance: The First Sources of Light

I review recent progress in understanding the formation of the first stars and quasars. The initial conditions for their emergence are given by the now firmly established model of cosmological structure formation. Numerical simulations of the collapse and fragmentation of primordial gas indicate that the first stars formed at redshifts z ~ 20 - 30, and that they were predominantly very massive, with M_* > 100 M_sun. Important uncertainties, however, remain. Paramount among them is the accretion process, which builds up the final stellar mass by incorporating part of the diffuse, dust-free envelope into the central protostellar core. The first quasars, on the other hand, are predicted to have formed later on, at z ~ 10, in more massive dark matter halos, with total masses, ~ 10^8 M_sun, characteristic of dwarf galaxies.Comment: 16 pages, 7 figures, invited review, to appear in PASP, Feb. 200

Order-N Density-Matrix Electronic-Structure Method for General Potentials

A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a representation of the density matrix based on ``travelling basis orbitals''. The method is applied to several one-dimensional examples, including the free electron gas, the ``Morse'' bound-state potential, a discontinuous potential that mimics an interface, and an oscillatory potential that mimics a semiconductor. The method is found to contain Friedel oscillations, quantization of charge in bound states, and band gap formation. Quantitatively accurate agreement with exact results is found in most cases. Possible advantages with regard to treating electron-electron interactions and arbitrary boundary conditions are discussed.Comment: 13 pages, REVTEX, 7 postscript figures (not quite perfect

Formation of the First Supermassive Black Holes

We consider the physical conditions under which supermassive black holes could have formed inside the first galaxies. Our SPH simulations indicate that metal-free galaxies with a virial temperature ~10^4 K and with suppressed H2 formation (due to an intergalactic UV background) tend to form a binary black hole system which contains a substantial fraction (>10%) of the total baryonic mass of the host galaxy. Fragmentation into stars is suppressed without substantial H2 cooling. Our simulations follow the condensation of ~5x10^6 M_sun around the two centers of the binary down to a scale of < 0.1pc. Low-spin galaxies form a single black hole instead. These early black holes lead to quasar activity before the epoch of reionization. Primordial black hole binaries lead to the emission of gravitational radiation at redshifts z>10 that would be detectable by LISA.Comment: 11 pages, 9 figures, revised version, ApJ in press (October 10, 2003

Dust emissivity in the Submm/Mm: SCUBA and SIMBA observations of Barnard 68

We have observed the dark cloud Barnard 68 with SCUBA at 850 um and with SIMBA at 1.2 mm. The submillimetre and millimetre dust emission correlate well with the extinction map of Alves, Lada and Lada (2001).The A_V/850um correlation is clearly not linear and suggests lower temperatures for the dust in the inner core of the cloud. Assuming a model for the temperature gradient, we derive the cloud-averaged dust emissivities (normalised to the V-Band extinction efficiency) at 850 um and 1.2 mm. We find k_850um/k_V = 4.0 +/- 1.0 x 10^-5 and k_1.2mm/k_V = 9.0 +/- 3.0 x 10^-6. These values are compared with other determinations in this wavelength regime and with expectations for models of diffuse dust and grain growth in dense clouds.Comment: 8 pages, 4 figures, A&A accepted (Letter), referee forma