Modelling an MgO surface¶
A case study by Joe Jackson-Masters and Rowan Hanson, Cardiff University. Funding is gratefully acknowledged from CCP5.
- Setting up the QM/MM Cluster
- Single-Point Energy Calculation
- Geometry Optimisation
- Adding an Adsorbate
- Vibrational Frequency
- Ionisation Potential
- Appendix: Generating a Force Field
The following tutorial focuses on an ionic MgO surface in a QM/MM environment. This tutorial will illustrate a method for performing energy calculations on a solid surface involving cutting and partitioning a cluster. Later, the tutorial will also demonstrate how an adsorbate can be included, in order to study surface reactivity.
It is recommended that crystal structures are obtained from ICSD. The citation for the MgO crystal structure used in this tutorial is: American Mineralogist (1976) 61, (*) p266-p271.