RT info:eu-repo/semantics/article
T1 Structural and electronic properties of small neutral  (MgO)_ n clusters
A1 Puente, Eduardo de la
A1 Aguado Rodríguez, Andrés
A1 Ayuela Fernández, Andrés
A1 López Rodríguez, José Manuel
K1 Materiales-Propiedades eléctricas
AB Ab initio perturbed ion calculations are reported for neutral stoichiometric (MgO)_n (n<13) clusters. A greatnumber of isomer structures are identified and studied. For the isomers of (MgO)_n (n<=7) clusters, a fullgeometrical relaxation is considered. Correlation corrections are included for all cluster sizes using theCoulomb-Hartree-Fock model proposed by Clementi [IBM J. Res. Dev. 9, 2 (1965)]. The results obtainedcompare favorably with the experimental data and other previous theoretical studies. The inclusion of correlationis crucial in order to achieve a good description of these systems. We find a number of important isomersthat allow us to interpret the experimental magic numbers without the assumption of structures based on(MgO)_3 subunits. Finally, as an electronic property, the variations in the cluster ionization potential with thecluster size are studied and related to the structural isomer properties.
PB The American Physical Society
YR 1997
FD 1997
LK http://uvadoc.uva.es/handle/10324/2514
UL http://uvadoc.uva.es/handle/10324/2514
LA eng
NO Physical Review B, v. 56, n. 12, (1997), p. 7607-7614
NO Producción Científica
DS UVaDOC
RD 28-nov-2024