2026-05-05T22:54:33Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/25142021-07-06T08:33:31Zcom_10324_1159com_10324_931com_10324_894col_10324_1310

2013-03-16T19:15:14Z urn:hdl:10324/2514 Structural and electronic properties of small neutral (MgO)_ n clusters Puente, Eduardo de la Aguado Rodríguez, Andrés Ayuela Fernández, Andrés López Rodríguez, José Manuel Materiales-Propiedades eléctricas Producción Científica Ab initio perturbed ion calculations are reported for neutral stoichiometric (MgO)_n (n<13) clusters. A great number of isomer structures are identified and studied. For the isomers of (MgO)_n (n<=7) clusters, a full geometrical relaxation is considered. Correlation corrections are included for all cluster sizes using the Coulomb-Hartree-Fock model proposed by Clementi [IBM J. Res. Dev. 9, 2 (1965)]. The results obtained compare favorably with the experimental data and other previous theoretical studies. The inclusion of correlation is crucial in order to achieve a good description of these systems. We find a number of important isomers that 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 the cluster size are studied and related to the structural isomer properties. 2013-03-16T19:15:14Z 2013-03-16T19:15:14Z 1997 info:eu-repo/semantics/article Physical Review B, v. 56, n. 12, (1997), p. 7607-7614 http://uvadoc.uva.es/handle/10324/2514 10.1103/PhysRevB.56.7607 7607 12 7614 Physical Review B 56 eng http://link.aps.org/doi/10.1103/PhysRevB.56.7607 info:eu-repo/semantics/restrictedAccess © Todos los derechos reservados The American Physical Society