Monte Carlo Simulation on the Indirect Exchange Interactions of Co-doped ZnO Film

Monte Carlo simulations using a three-dimensional lattice model studied the Ruderman–Kittel–Kasuya–Yosida (RKKY) indirect exchange interaction of doped magnetic Co ions in ZnOfilms. The results of the calculations show that the RKKY interaction in Co-doped ZnO is long ranged and its magnitude is proportional to (inverse of the distance from a central ion). The sign oscillates with a frequency that depends on the concentration of the carrier. The long-distance sum of the RKKY indirect exchange energies is positive indicating that these materials are ferromagnetic, in direct correlation with previously reported results

Clean and efficient extraction of copper ions and deposition as metal

AbstractA simple, clean and efficient one-pot process is offered as an alternative to the conventional complex processing presently used to extract copper ions from copper containing materials, like copper concentrate or slag, and to form copper metal. The alternative process uses a eutectic molten salt of potassium chloride, sodium chloride and zinc chloride as the reaction fluid which is recyclable, low in cost, environmentally benign, low melting (melting point 204°), high boiling (vapor pressure is only a few psi at 800°) and chemically, thermally and physically stable. The metal completely dissolves out of copper concentrate or slag in the aerobic eutectic molten chloride salt in a graphite or glassy carbon pot, which serves as a cathode, with a graphite anode, to reduce the metal ions to metal which sinks to the bottom of the graphite pot. The total efficiency for extraction and deposition is virtually 100% as determined by elemental and gravimetric analyses

Ground and excited states of Li−^-, Be−^- through a density-based approach

Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$ $^4$S$^o$, 1s2s2p$^3$ $^6$S$^o$ of Be$^-$ each. The work-function-based exchange potential is used, while the correlation effects are included by employing the Lee-Yang-Parr potential. The relevant nonrelativistic KS equation is solved by means of a generalized pseudospectral discretization scheme offering nonuniform and optimal spatial grid. Computed total energies, radial densities, selected density moments, as well as two transition wavelengths (1s2s2p$^2$ $^5$P$^e \to$1s2p$^3$ $^5$S$^o$ of Li$^-$, [He]2s2p$^2$ $^4$P$^e \to$ [He]2p$^3$ $^4$S$^o$ of Be$^-$) show reasonably good agreement with the available theoretical and experimental data. The term energies show an absolute deviation of 0.007--0.171% with the largest deviation being observed for the even-parity $^5$P state of Li$^-$. The transition wavelengths of Li$^-$, Be$^-$ are calculated within 0.891 and 0.438% of the experimental values. This offers a simple practical route towards accurate reliable calculation of excited states of anions within density functional theory.Comment: 12 pages, 35 ref

Synthesis and Physical Characterization of 4-(anthracen-10-yl)-1-cyclohexyl-3-phenoxyazetidin-2-one as a New Trans 2-azetidinone

In this paper we propose the synthesis of 4-(anthracen-10-yl)-1-cyclohexyl-3-phenoxyazetidin-2-one. In addition to its synthesis AM1 calculations to characterize the physical properties of the molecule is also presented