Structural growth in iron oxide clusters: Rings, towers, and hollow drums

It is shown that the transition from an elementary FeO molecule to the bulk rock-salt FeO proceeds via hollow rings, towers, and drums. Our first-principles electronic structure calculations carried out within a gradient-corrected density functional framework show that small FenOn (n=2,3,4,5) clusters form single, highly stable rings. Starting at Fe6O6, these elementary rings begin to assemble into nano columnar structures to form stable Fe6O6, Fe7O7, Fe8O8, Fe9O9, Fe10O10, and Fe12O12 towers. The rings and the empty towers can be further stabilized by capping O atoms at the ends, leading to FenOn+1 and FenOn+2 sequences. The theoretical results provide insight into the progression of mass intensities in the experimental mass spectra and account for the observed peaks in the negative ion photodetachment spectra of iron oxide clusters

TO STUDY THE SERUM LIPID PROFILE IN ISCHEMIC AND HEMORRHAGIC STROKE AMONG THE PATIENTS IN TERTIARY HEALTH CENTRE

Objectives: To assess, correlate and compare the levels of various parameters of lipid profile in patients with ischemic and hemorrhagic stroke. Methods: The study was conducted as an observational study at the Department of Medicine, People’s Hospital on 100 patients presenting with focal neurological deficit, altered sensorium, or with CT/MRI findings suggestive of stroke during the study duration of 18 months. Based upon the type of stroke, patients were categorized into two groups, i.e. ischemic stroke and hemorrhagic stroke. NCEP-ATP III guidelines were used for estimation of dyslipidemia and association of dyslipidemia was observed with type of stroke. Results: Of 100 cases, ischemic stroke was documented in 74% cases, whereas 26% of patients presented with hemorrhagic stroke. Two groups were comparable in terms of baseline characteristics (p>0.05). Mean total cholesterol levels and total cholesterol and total cholesterol to HDL ratio was significantly higher in ischemic stroke as compared to hemorrhagic stroke (p<0.05). However, mean serum HDL level was significantly lower in patients with ischemic stroke as compared to hemorrhagic stroke (p<0.05). Total cholesterol, and total cholesterol: HDL ratio showed statistically significantly negative correlation with type of stroke and positive correlation was noted between HDL and hemorrhagic stroke. Conclusion: The prevalence of stroke is rising rapidly and the age of presentation of stroke is reducing. Ischemic stroke is the most common type of stroke whereas hemorrhagic stroke is less commonly observed in less than one-third of patients. Dyslipidemia is a significant risk factor for ischemic stroke. Raised Total cholesterol, and total cholesterol: HDL levels and lower HDL levels are independent predictors of ischemic stroke

Magnetic properties of Al, V, Mn, and Ru impurities in Fe–Co alloys

Theoretical studies on the magnetic properties of impurities in Fe–Co alloys have been carried out using a molecular-orbital approach within a gradient corrected density functional formalism. The defected alloy is modeled by a large cluster and the calculations on the ordered alloy are used to show that a cluster containing 67 atoms can provide quantitative information on the local magnetic moment. It is found that although bulk Al, V, and Ru are nonmagnetic, all the impurities carry finite moments. While Al and V impurities couple antiferromagnetically, Ru impurities couple ferromagnetically to the host sites. It is shown that the observed composition dependence of the rate of increase of magnetic moment of FexCo1−x alloys upon addition of Mn impurities is due to the change in the magnetic moment of Mn impurities with composition. The reasons for this change and the possibility of stabilizing a higher Mn moment at all concentrations are discussed

Theoretical calculations of magnetic order and anisotropy energies in molecular magnets

We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and compared to experiment. We identify the occupied and unoccupied electronic states that are most responsible for the formation of the large anisotropy barrier and use a recently developed full-space and full-potential method for calculating the spin–orbit coupling interaction and anisotropy energies. Our calculated second-order anisotropy energy is in excellent agreement with experiment

Magnetic endohedral metallofullerenes with floppy interiors

It is shown that Gd3N@C80 is a highly magnetic and very stable motif that allows enhanced contrast magnetic resonance imaging and electric dipole moment with potential for cancer treatment. Using a synergistic approach combining Stern-Gerlach experiments in beams and first-principles electronic structure studies, it is demonstrated that an isolated Gd3N has a ground state spin moment of 23μBfollowed by a noncollinear state of 17.2μB only 88meV above the ground state. The large moment is largely due to localized f electrons. As a Gd3N is embedded inside a C80 cage, the localized felectrons maintain the magnetic character while the hybridization between the s, d states of isolated Gd3N and p states of C80 leads to a strongly bound motif with an interaction energy of 13.63eV and a large highest-occupied-molecular-orbital–lowest-unoccupied-molecular-orbital gap of 1.48eV. Gd3N@C80 is further shown to possess two isomers corresponding to the location of the N atom on either side of the Gd3 triangle with an appreciable electric dipole moment and a low barrier of 91meVfor transition between them offering potential for a fluctuating dipole

A Magnetically-Switched, Rotating Black Hole Model For the Production of Extragalactic Radio Jets and the Fanaroff and Riley Class Division

A model is presented in which both Fanaroff and Riley class I and II extragalactic jets are produced by magnetized accretion disk coronae in the ergospheres of rotating black holes. While the jets are produced in the accretion disk itself, the output power still is an increasing function of the black hole angular momentum. For high enough spin, the black hole triggers the magnetic switch, producing highly-relativistic, kinetic-energy-dominated jets instead of Poynting-flux-dominated ones for lower spin. The coronal mass densities needed to trigger the switch at the observed FR break power are quite small ($\sim 10^{-15} g cm^{-3}$), implying that the source of the jet material may be either a pair plasma or very tenuous electron-proton corona, not the main accretion disk itself. The model explains the differences in morphology and Mach number between FR I and II sources and the observed trend for massive galaxies to undergo the FR I/II transition at higher radio power. It also is consistent with the energy content of extended radio lobes and explains why, because of black hole spindown, the space density of FR II sources should evolve more rapidly than that of FR I sources. If the present model is correct, then the ensemble average speed of parsec-scale jets in sources distinguished by their FR I morphology (not luminosity) should be distinctly slower than that for sources with FR II morphology. The model also suggests the existence of a population of high-redshift, sub-mJy FR I and II radio sources associated with spiral or pre-spiral galaxies that flared once when their black holes were formed but were never again re-kindled by mergers.Comment: 14 pages, 2 figures, final version to appear in Sept Ap

A generalized Pancharatnam geometric phase formula for three level systems

We describe a generalisation of the well known Pancharatnam geometric phase formula for two level systems, to evolution of a three-level system along a geodesic triangle in state space. This is achieved by using a recently developed generalisation of the Poincare sphere method, to represent pure states of a three-level quantum system in a convenient geometrical manner. The construction depends on the properties of the group SU(3)\/ and its generators in the defining representation, and uses geometrical objects and operations in an eight dimensional real Euclidean space. Implications for an n-level system are also discussed.Comment: 12 pages, Revtex, one figure, epsf used for figure insertio

A Systems Approach To Assess Trade Dependencies in U.S. Food–Energy–Water Nexus

We present a network model of the United States (U.S.) interstate food transfers to analyze the trade dependency with respect to participating regions and embodied irrigation impacts from a food–energy–water (FEW) nexus perspective. To this end, we utilize systems analysis methods including the pointwise mutual information (PMI) measure to provide an indication of interdependencies by estimating probability of trade between states. PMI compares observed trade with a benchmark of what is statistically expected given the structure and flow in the network. This helps assess whether dependencies arising from empirically observed trade occur due to chance or preferential attachment. The implications of PMI values are demonstrated by using Texas as an example, the largest importer in the U.S. grain transfer network. We find that strong dependencies exist not only just with states (Kansas, Oklahoma, Nebraska) providing high volume of transfer to Texas but also with states that have comparatively lower trade (New Mexico). This is due to New Mexico’s reliance on Texas as an important revenue source compared to its other connections. For Texas, import interdependencies arise from geographical proximity to trade. As these states primarily rely on the commonly shared High Plains aquifer for irrigation, overreliance poses a risk for water shortage for food supply in Texas. PMI values also indicate the capacity to trade more (the states are less reliant on each other than expected), and therefore provide an indication of where the trade could be shifted to avoid groundwater scarcity. However, some of the identified states rely on GHG emission intensive fossil fuels such as diesel and gasoline for irrigation, highlighting a potential tradeoff between crop water footprint and switching to lower emissions pumping fuels

Relating the Time Complexity of Optimization Problems in Light of the Exponential-Time Hypothesis

Obtaining lower bounds for NP-hard problems has for a long time been an active area of research. Recent algebraic techniques introduced by Jonsson et al. (SODA 2013) show that the time complexity of the parameterized SAT($\cdot$) problem correlates to the lattice of strong partial clones. With this ordering they isolated a relation $R$ such that SAT($R$) can be solved at least as fast as any other NP-hard SAT($\cdot$) problem. In this paper we extend this method and show that such languages also exist for the max ones problem (MaxOnes($\Gamma$)) and the Boolean valued constraint satisfaction problem over finite-valued constraint languages (VCSP($\Delta$)). With the help of these languages we relate MaxOnes and VCSP to the exponential time hypothesis in several different ways.Comment: This is an extended version of Relating the Time Complexity of Optimization Problems in Light of the Exponential-Time Hypothesis, appearing in Proceedings of the 39th International Symposium on Mathematical Foundations of Computer Science MFCS 2014 Budapest, August 25-29, 201

Bargmann invariants and off-diagonal geometric phases for multi-level quantum systems -- a unitary group approach

We investigate the geometric phases and the Bargmann invariants associated with a multi-level quantum systems. In particular, we show that a full set of `gauge-invariant' objects for an $n$-level system consists of $n$ geometric phases and ${1/2}(n-1)(n-2)$ algebraically independent 4-vertex Bargmann invariants. In the process of establishing this result we develop a canonical form for U(n) matrices which is useful in its own right. We show that the recently discovered `off-diagonal' geometric phases [N. Manini and F. Pistolesi, Phys. Rev. Lett. 8, 3067 (2000)] can be completely analysed in terms of the basic building blocks developed in this work. This result liberates the off-diagonal phases from the assumption of adiabaticity used in arriving at them.Comment: 13 pages, latex, no figure