Quantum mechanical calculations of stoichiometric MgO clusters
Document Type
Article
Publication Date
3-1993
Department
Department of Electrical and Computer Engineering; Department of Physics
Abstract
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.
Publication Title
Zeitschrift für Physik D Atoms, Molecules and Clusters
Recommended Citation
Recio, J.,
Ayuela, A.,
Pandey, R.,
&
Kunz, A.
(1993).
Quantum mechanical calculations of stoichiometric MgO clusters.
Zeitschrift für Physik D Atoms, Molecules and Clusters,
26(1 Supplement), 237-239.
http://doi.org/10.1007/BF01425676
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/4321
Publisher's Statement
© 1993 Springer-Verlag. Publisher’s version of record: https://doi.org/10.1007/BF01425676