2024-03-29T09:13:12Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/25062021-07-06T08:33:30Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
00925njm 22002777a 4500
dc
Aguado Rodríguez, Andrés
author
López Gejo, Francisco
author
López Rodríguez, José Manuel
author
1999
Ab initio perturbed ion plus polarization calculations are reported for doubly charged
nonstoichiometric (MgO)nMg21 (n=1 – 29) cluster ions. We consider a large number of isomers
with full relaxations of the geometries, and add the correlation correction to the Hartree–Fock
energies for all cluster sizes. The polarization contribution is included at a semiempirical level also
for all cluster sizes. Comparison is made with theoretical results for neutral (MgO)n clusters and
singly charged alkali–halide cluster ions. Our method is also compared to phenomenological pair
potential models in order to assess their reliability for calculations on small ionic systems. The large
coordination-dependent polarizabilities of oxide anions favor the formation of surface sites, and thus
bulk-like structures begin to dominate only after n524. The relative stabilities of the cluster ions
against evaporation of an MgO molecule show variations that are in excellent agreement with the
experimental abundance spectra
Journal of Chemical Physics v. 110, n. 10, (1999) p. 4788-4796
http://uvadoc.uva.es/handle/10324/2506
10.1063/1.478366
4788
10
4796
Journal of Chemical Physics
10
Iones
Structures and stabilities of doubly charged (MgO) n(Mg)+1 n=1–29 cluster ions