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