화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.10, 4788-4796, 1999
Structures and stabilities of doubly charged (MgO)(n)Mg2+ (n=1-29) cluster ions
Ab initio perturbed ion plus polarization calculations are reported for doubly charged nonstoichiometric (MgO)(n)Mg2+ (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 n = 24. 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.