Density functional theory (DFT) and temperature programmed desorption (TPD) experiments have been used to probe the site preferences of adsorbed iodine atoms on Cu surfaces. DFT calculations are presented for iodine adsorption on Cu(1 1 1), Cu(1 0 0), Cu(2 2 1), Cu(5 3 3), Cu(5 3 1), and Cu(6 4 3). Additional DFT calculations are presented for I adsorption on a stepped Cu surface that mimics a ...

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0001) and Al(111), and for the transition metal surfaces, Ti(0001), Cu(111), Pd(111), and Pt(111). We investigate the convergence of the surface energy as ...

The transport and bioavailability of sulphate in soils are significantly affected by adsorption reactions at the mineral–H2O interface. Therefore, an understanding of the mechanisms and kinetics of sulphate adsorption is of fundamental importance in soil chemistry. In this investigation, the binding geometries of bidentate bridging and monodentate sulphate complexes at the Fe (hydr)oxide–H2O in...

This study presents a comprehensive periodic slab DFT investigation into structures, electronic properties and thermodynamic stability of all plausible terminations of CuBr and CuBr2 surfaces. We first estimate lattice constants, formation and cohesive energies for the two bulk copper bromides before proceeding to analyse geometrical and electronic features of CuBr and CuBr2 configurations. Sur...

In order to test the reliability of plane-wave and Gaussian-orbital based DFT methods for calculating reaction energies and activation barriers, detailed calculations are performed for several reactions involving gas phase silanes and a simple model of H2 desorption from the Si~100!231 surface. This study is motivated in particular by apparent discrepancies between the results of cluster-model ...

Six-dimensional quantum dynamics calculations are now possible for fully activated dissociative chemisorption of H 2. We present results for the reaction of (y ­ 0, j ­ 0) H 2 on Cu(100). The potential energy surface was taken from density functional theory (DFT), using the generalized gradient approximation. Comparison to experiment suggests that, on average, the DFT method overestimates the b...

L2,3 spectra of Cu(II) complexes have been simulated by means of time dependent DFT. Besides the agreement between theory and experiment, the adopted approach provided further insights into the use of the Cu(II) L3-edge intensity and position to investigate the Cu-ligand symmetry-restricted covalency and the ligand-field strength.

The dissociations of two types of copper(II)-containing complexes of tryptophan (Trp), tyrosine (Tyr), or phenylalanine (Phe) are described. The first type is the bis-amino acid complex, [Cu(II)(M)(2)].(2+), where M = Trp, Tyr, or Phe; the second [Cu(II)(4Cl-tpy)(M)].(2+), where 4Cl-tpy is the tridendate ligand 4'-chloro-2,2':6',2''-terpyridine. Dissociations of the Cu(ii) bis-amino acid comple...

Three copper(II)@hemicryptophane complexes with various cavity sizes and shapes, Cu(II)@1, Cu(II)@2 and Cu(II)@3, were synthesized and characterized by near-IR/vis and EPR spectroscopies. The spectroscopic data are consistent with the presence of a trigonal-bipyramidal geometry of the N(4)Cu·H(2)O core, in accord with the energy-minimized structures obtained from DFT calculations. Cyclic voltam...