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 variety of systems with reasonable accuracy.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.