RT info:eu-repo/semantics/article
T1 Structures and stabilities of doubly charged  (MgO) n(Mg)+1  n=1–29  cluster ions
A1 Aguado Rodríguez, Andrés
A1 López Gejo, Francisco
A1 López Rodríguez, José Manuel
K1 Iones
AB Ab initio perturbed ion plus polarization calculations are reported for doubly chargednonstoichiometric (MgO)nMg21 (n=1 – 29) cluster ions. We consider a large number of isomerswith full relaxations of the geometries, and add the correlation correction to the Hartree–Fockenergies for all cluster sizes. The polarization contribution is included at a semiempirical level alsofor all cluster sizes. Comparison is made with theoretical results for neutral (MgO)n clusters andsingly charged alkali–halide cluster ions. Our method is also compared to phenomenological pairpotential models in order to assess their reliability for calculations on small ionic systems. The largecoordination-dependent polarizabilities of oxide anions favor the formation of surface sites, and thusbulk-like structures begin to dominate only after n524. The relative stabilities of the cluster ionsagainst evaporation of an MgO molecule show variations that are in excellent agreement with theexperimental abundance spectra
PB American Institute of Physics
YR 1999
FD 1999
LK http://uvadoc.uva.es/handle/10324/2506
UL http://uvadoc.uva.es/handle/10324/2506
LA eng
NO Journal of Chemical Physics v. 110, n. 10, (1999) p. 4788-4796
NO Producción Científica
DS UVaDOC
RD 19-abr-2024