Bernhard Metz

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Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental(More)
DOI: 10.1002/adma.201400578 Here, we report a facile, surfactant-free method to prepare hollow Si with tunable morphology from hollow cubes, spheres, tubes, to fl owers and other shapes. Figure 1 a illustrates the controllable synthesis of hollow Si materials. We controllably synthesized various carbonates, followed by Si deposition and removal of carbonate(More)
Tin is a promising anode candidate for next-generation lithium-ion batteries with a high energy density, but suffers from the huge volume change (ca. 260 %) upon lithiation. To address this issue, here we report a new hierarchical tin/carbon composite in which some of the nanosized Sn particles are anchored on the tips of carbon nanotubes (CNTs) that are(More)
*Correspondence: Benjamin C. Church, University of Wisconsin – Milwaukee, 3200 North Cramer Street, Milwaukee, WI 53211, USA e-mail: Controlling the wettability between the porous electrode and the electrolyte in lithium-ion batteries can improve both the manufacturing process and the electrochemical performance of the cell. The wetting rate,(More)
The direct adjustment of two-component pseudopotentials (scalar-relativistic + spin-orbit potentials), to atomic total energy valence spectra derived from four-component multiconfiguration Dirac-Hartree-Fock all-electron calculations based on the Dirac-Coulomb-Breit Hamiltonian, has been made a routine tool for an efficient treatment of heavy main-group(More)
The complexes [M(NCMe)(RC2R)2(η-C5R′5)] (M ) Mo or W, R ) Me or Ph; R′ ) H or Me, C5R′5 ) C5HPh4) undergo one-electron reduction to [M(NCMe)(RC2R)2(η-C5R′5)], which rapidly lose acetonitrile to give the 17-electron complexes [M(RC2R)2(η-C5R′5)]. The stability of [M(RC2R)2(η-C5R′5)] depends on R and R′; for R ) Ph, the radical is sufficiently stable so that(More)
The reaction of [{(C5Me5)CrCl2}2] with [2.2](1,4)cyclophane gave [(C5Me5)Cr{[2.2](1,4)cyclophane}] (1) and [(C5Me5)Cr{[2.2](1,4)cyclophane}Cr(C5Me5)] (2), depending on the reaction conditions. X-ray structure analysis showed 2 to be a ministack which in turn is stacked in the lattice. The chromium atoms are 6.035 A apart, and the distortion of the benzene(More)
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