Florian Janetzko

Abstract: The effect of long-range Coulomb interactions on bulk and surface properties calculated within the cyclic cluster model is investigated for the oxides MgO, TiO2, V2O5, and α-Al2O3 The Madelung potential is calculated with the Ewald summation method Results of semiempirical calculations using free clusters, cyclic clusters with and without Madelung potential are compared with each other and with available experimental data from the literature For the cubic system MgO the effect of long-range interactions on calculated binding energies and structure parameters is small, indicating that the Madelung sum is rapidly converging On the other hand, the inclusion of lattice sums is of high importance for the simulation of anisotropic systems using the cyclic cluster model The convergence of calculated properties with increasing cluster size is considerably improved by introducing Madelung sums Therefore, it is possible to use moderately small cyclic clusters to model the bulk and surface properties of a vari

TL;DR: It is shown that geometry optimizations of systems with more than 8000 basis functions are feasible on cluster architectures.

TL;DR: In this paper, the results of cyclic cluster calculations for the optimized lattice parameters, band gaps, and binding energies of perfect zinc chalcogenides ZnO, ZnS, and ZnSe are presented and compared with the experimental data.

TL;DR: In this article, a dispersion-corrected density-functional method was employed for the study of the adsorption of hydrogen-bonded formamide networks on the Ag(111) surface, in order to account for weak van der Waals interaction.