Quantum mechanical calculations of stoichiometric MgO clusters
Department of Electrical and Computer Engineering, Department of Physics
In this paper, we report the results of ab initio molecular orbital calculations on cube-like (MgO)n clusters (n=1-13). We determine the relative stability of the clusters by analyzing binding energies and dissociation energies involved in the evaporation of a neutral MgO monomer. The calculated magic numbers are in very good agreement with the abundance maxima observed in the mass spectra. We also explore the size-dependence of structural, energetic and electronic properties of the clusters, finding different rates to reach the corresponding bulk limit.
Zeitschrift für Physik D Atoms, Molecules and Clusters
Quantum mechanical calculations of stoichiometric MgO clusters.
Zeitschrift für Physik D Atoms, Molecules and Clusters,
26(1 Supplement), 237-239.
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/4321