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Sb is a three-dimensional Peierls insulator. The Peierls instability gives rise to doubling of the translational period along the [111] direction and alternating van der Waals and covalent bonding between (111) atomic planes. At the (111) surface of Sb, the Peierls condition is violated, which in theory can give rise to properties differing from the bulk. The atomic and electronic structure of the (111) surface of Sb have been simulated by density functional theory calculations. We have considered the two possible (111) surfaces, containing van der Waals dangling bonds or containing covalent dangling bonds. In the models, the surfaces are infinite and the structure is defect free. Structural optimization of the model containing covalent dangling bonds results in strong deformation, which is well described by a topological soliton within the Su–Schrieffer–Heeger model centered about 25 Å below the surface. The electronic states associated with the soliton see an increase in the density of states (DOS) at the Fermi level by around an order of magnitude at the soliton center. Scanning tunneling microscopy and spectroscopy (STM/STS) measurements reveal two distinct surface regions, indicating that there are different surface regions cleaving van der Waals and covalent bonds. The DFT is in good agreement with the STM/STS experiments. [ABSTRACT FROM AUTHOR]

Diammonium series of Cu hybrid perovskites of the formula [(NH)(CH)(NH)]CuCl, n = 6-9 are prepared from an ethanolic solution in stoichiometric ratio 1:1 (organic/inorganic). Formation of the desired material was confirmed and characterizes by microchemical analysis, FTIR, XRD and XPS spectra. The structure consists of corner-shared octahedron [CuCl] anion alternative by organic [(NH)(CH)(NH)] cations. The organic and inorganic layers form infinite 2D sheet that are connected via NH···Cl hydrogen bond. The calculated lattice potential energy U (kJ/mol) and lattice enthalpy Δ H (kJ/mol) are inversely proportional to the molecular volume V (nm) and organic chain length. Optical properties show strong absorption peak at UV-visible range. The band gap energy calculated using Kubelka-Munk equation shows the decrease of the energy gap as organic chain length increases. The introduction of bromide ion to [(NH)(CH)(NH)]CuClBr denoted 2C7CuCB hybrid has shifted the energy gap to lower values from 2.6 to 2.18 eV for 2C7CuCl (yellow) and 2C7CuCB (brown), respectively, at the same organic chain length. All elements of [(NH)(CH)(NH)]CuCl and [(NH)(CH)(NH)]CuClBr were found in XPS spectra, as well as valence band spectra. [ABSTRACT FROM AUTHOR]

We study the natural Gieseker and Uhlenbeck compactifications of the rational Calogero-Moser phase space. The Gieseker compactification is smooth and provides a small resolution of the Uhlenbeck compactification. We use the resolution to compute the stalks of the IC-sheaf of the Uhlenbeck compactification. [ABSTRACT FROM AUTHOR]