Spontaneous formation and stability of small GaP fullerenes

We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters suggests the stability of hetero-fullerenes formed by a compound with zincblend bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, closed electronic shells, large HOMO-LUMO energy gaps and do not dissociate when ionized. We compare our results for GaP with those obtained by other groups for the corresponding BN clusters.Comment: To appear on PRL, 4 pages, 1 figure, Late

Structure and stability of finite gold nanowires

Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared at T=0 K. After annealing and quenching the structure and vibrational properties of nanowires are studied at room temperature. Several of these nanowires form multi-walled structures of lasting stability. They consist of concentrical cylindrical sheets and resemble multi-walled carbon nanotubes. Vibrations are investigated by diagonalization of the dynamical matrix. It was found that several percents of vibrational modes are unstable because of uncompleted restructuring of initial fcc nanowires.Comment: 4 figures in gif forma

A multi-detector array for high energy nuclear e+e- pair spectrosocopy

A multi-detector array has been constructed for the simultaneous measurement of energy- and angular correlation of electron-positron pairs produced in internal pair conversion (IPC) of nuclear transitions up to 18 MeV. The response functions of the individual detectors have been measured with mono-energetic beams of electrons. Experimental results obtained with 1.6 MeV protons on targets containing $^{11}$B and $^{19}$F show clear IPC over a wide angular range. A comparison with GEANT simulations demonstrates that angular correlations of $e^+e^-$ pairs of transitions in the energy range between 6 and 18 MeV can be determined with sufficient resolution and efficiency to search for deviations from IPC due to the creation and subsequent decay into $e^+e^-$ of a hypothetical short-lived neutral boson.Comment: 20 pages, 8 figure

Biotope and biocenosis of cryoconite hole ecosystems on Ecology Glacier in the maritime Antarctic

Abstract: Despite recent great interest in glacier ecosystems in the continental Antarctic, little is known about their maritime counterparts. Our study presents descriptive data on cryoconite sediments and cryoconite holes on Ecology Glacier (King George Island) to accomplish three main objectives: (a) to identify main eukaryotic (algae, invertebrates) and prokaryotic (cyanobacteria) components of microbial communities; (b) to provide a “baseline” of community composition, organic matter and artificial contamination; and (c) identify key abiotic factors that might be important in community assembly. Cryoconite holes were sampled along an altitudinal gradient of Ecology Glacier in January, mid Austral Summer 2017. Cryoconite holes located in lower altitude were deeper than those located in the middle and the highest altitude. Seventeen species of algae and cyanobacteria with biomass of 0.79 to 5.37 µg/cm3 have been found in sediments. Dominant species were cyanobacterial Pseudanabaena frigida and Bacillariophyceae Microcostaus sp. Biomass of Bacillariophyceae was significantly higher than that of Chlorophyta and Cyanobacteria. We found three species of rotifers (two potentially new to science) and for the first time a glacier dwelling Acari (suspension feeder, Nanorchestes nivalis). Organic matter content ranged from 5.4% to 7.6%. Investigated artificial radionuclides included 137Cs, 238Pu, 239+240Pu and 241Am. 210Pb seems to be related to organic matter content. Overall, cryoconite holes on Ecology Glacier present unique habitats that serve as biodiversity hotspots of psychrophiles, source of organic matter, matrices for radioactivity tracking and model for observing changes in supraglacial ecosystems in Maritime Antarctic

The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle

The temperature anomalies in the Earth's mantle associated with thermal convection1 can be inferred from seismic tomography, provided that the elastic properties of mantle minerals are known as a function of temperature at mantle pressures. At present, however, such information is difficult to obtain directly through laboratory experiments. We have therefore taken advantage of recent advances in computer technology, and have performed finite-temperature ab initio molecular dynamics simulations of the elastic properties of MgSiO3 perovskite, the major mineral of the lower mantle, at relevant thermodynamic conditions. When combined with the results from tomographic images of the mantle, our results indicate that the lower mantle is either significantly anelastic or compositionally heterogeneous on large scales. We found the temperature contrast between the coldest and hottest regions of the mantle, at a given depth, to be about 800K at 1000 km, 1500K at 2000 km, and possibly over 2000K at the core-mantle boundary.Comment: Published in: Nature 411, 934-937 (2001

In plane reorientation induced single laser pulse magnetization reversal in rare-earth based multilayer

Single Pulse All Optical Helicity Independent Switching (AO-HIS) represents the ability to reverse the magnetic moment of a nanostructure using a femtosecond single laser pulse. It is an ultrafast method to manipulate magnetization without the use of any applied field. Since the first switching experiments carried on GdFeCo ferrimagnetic systems, single pulse AO-HIS has been restricted for a while to Gd-based alloys or Gd/FM bilayers where FM is a ferromagnetic layer. Only recently has AO-HIS been extended to a few other materials: MnRuGa ferrimagnetic Heusler alloys and Tb/Co multilayers with a very specific range of thickness and composition. Here, we demonstrate that single pulse AO-HIS observed in Tb/Co results from a different mechanism than the one for Gd based samples and that it can be obtained for a large range of rare earth-transition metal (RE-TM) multilayers, making this phenomenon much more general. Surprisingly, in this large family of (RE-TM) multilayer systems, the threshold fluence for switching is observed to be independent of the pulse duration, up to at least 12 ps. Moreover, at high laser intensities, concentric ring domain structures are induced, unveiling multiple fluence thresholds. These striking switching features, which are in contrast to those of AO-HIS in GdFeCo alloys, concomitant with the demonstration of an in-plane reorientation of the magnetization, point towards an intrinsic precessional reversal mechanism. Our results allow expanding the variety of materials with tunable magnetic properties that can be integrated in complex heterostructures and provide a pathway to engineer materials for future applications based on all-optical control of magnetic order

A 57-year-old man who developed arthritis during R-CHOP chemotherapy for non-Hodgkin lymphoma

Rituximab is a chimeric human-mouse anti-CD20 monoclonal antibody, which is used in the treatment of both B-cell lymphomas and rheumatic diseases. We describe a case of a previously healthy 57-year-old man developing arthritis while being treated with rituximab-CHOP chemotherapy (R-CHOP) for a non-Hodgkin lymphoma. The remittant arthritis developed at successively shorter time-intervals after R-CHOP administration and only improved after rituximab was removed from the chemotherapy schedule, suggesting a rituximab-related phenomenon, as extensive diagnostic testing ruled out any other diagnosis

Effect of hydrogen on ground state structures of small silicon clusters

We present results for ground state structures of small Si$_{n}$H (2 \leq \emph{n} \leq 10) clusters using the Car-Parrinello molecular dynamics. In particular, we focus on how the addition of a hydrogen atom affects the ground state geometry, total energy and the first excited electronic level gap of an Si$_{n}$ cluster. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen bonds with two silicon atoms only in Si$_{2}$H, Si$_{3}$H and Si$_{5}$H clusters, while in other clusters (i.e. Si$_{4}$H, Si$_{6}$H, Si$_{7}$H, Si$_{8}$H, Si$_{9}$H and Si$_{10}$H) hydrogen is bonded to only one silicon atom. Also in the case of a compact and closed silicon cluster hydrogen bonds to the cluster from outside. We find that the first excited electronic level gap of Si$_{n}$ and Si$_{n}$H fluctuates as a function of size and this may provide a first principles basis for the short-range potential fluctuations in hydrogenated amorphous silicon. Our results show that the addition of a single hydrogen can cause large changes in the electronic structure of a silicon cluster, though the geometry is not much affected. Our calculation of the lowest energy fragmentation products of Si$_{n}$H clusters shows that hydrogen is easily removed from Si$_{n}$H clusters.Comment: one latex file named script.tex including table and figure caption. Six postscript figure files. figure_1a.ps and figure_1b.ps are files representing Fig. 1 in the main tex

All-electron magnetic response with pseudopotentials: NMR chemical shifts

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector Augmented Wave approach of Bloechl [P. E. Bloechl, Phys. Rev. B 50, 17953 (1994)] and the method of Mauri et al [F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.Comment: 25 pages, 4 tables, submitted to Physical Review