dorsal/arxiv
View SchemaStructures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions
| Authors | Andres Aguado, Francisco Lopez-Gejo, Jose M. Lopez |
|---|---|
| Categories | |
| ArXiv ID | physics/9808036 |
| URL | https://arxiv.org/abs/physics/9808036 |
| DOI | 10.1063/1.478366 |
| Journal | J. Chem. Phys. 110 (1999) 4788 |
Abstract
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (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 asses their reliability for calculations on small ionic systems. The large coordination-dependent polarizabilities of oxide anions favor the formation of surface sites, and thus bulklike structures begin to dominate only after n=24. The relative stabilities of the cluster ions against evaporation of a MgO molecule show variations that are in excellent agreement with the experimental abundance spectra.
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"abstract": "Ab initio perturbed ion plus polarization calculations are reported for\ndoubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider\na large number of isomers with full relaxations of the geometries, and add the\ncorrelation correction to the Hartree-Fock energies for all cluster sizes. The\npolarization contribution is included at a semiempirical level also for all\ncluster sizes. Comparison is made with theoretical results for neutral (MgO)n\nclusters and singly-charged alkali-halide cluster ions. Our method is also\ncompared to phenomenological pair potential models in order to asses their\nreliability for calculations on small ionic systems. The large\ncoordination-dependent polarizabilities of oxide anions favor the formation of\nsurface sites, and thus bulklike structures begin to dominate only after n=24.\nThe relative stabilities of the cluster ions against evaporation of a MgO\nmolecule show variations that are in excellent agreement with the experimental\nabundance spectra.",
"arxiv_id": "physics/9808036",
"authors": [
"Andres Aguado",
"Francisco Lopez-Gejo",
"Jose M. Lopez"
],
"categories": [
"physics.atm-clus",
"cond-mat"
],
"doi": "10.1063/1.478366",
"journal_ref": "J. Chem. Phys. 110 (1999) 4788",
"title": "Structures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions",
"url": "https://arxiv.org/abs/physics/9808036"
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