Quantum mechanical calculations of stoichiometric MgO clusters

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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.

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© 1993 Springer-Verlag. Publisher’s version of record: https://doi.org/10.1007/BF01425676

Publication Title

Zeitschrift für Physik D Atoms, Molecules and Clusters