dorsal/arxiv
View SchemaTheoretical Study of Small (NaI)n Clusters
| Authors | A. Aguado, A. Ayuela, J. M. Lopez, J. A. Alonso |
|---|---|
| Categories | |
| ArXiv ID | physics/9706021 |
| URL | https://arxiv.org/abs/physics/9706021 |
| Journal | J. Phys. Chem. B 101 (1997) 5944 |
Abstract
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between (NaI)n clusters and previous ab initio results for other alkali halide clusters are discussed. (NaI)n clusters with n up to 15 do not show yet a marked preference for geometries which are fragments of the bulk lattice. Instead, stacks of hexagonal rings or more open structures are obtained as ground structures in clusters with n=3, 6, 7, 9, 10, 12, 13 and 15, indicating that convergence to bulk structure is not achieved yet at this size range. Low lying isomers which are fragments of the crystal lattice exist, nevertheless, for those cases. The binding energies show that clusters with n=(4), 6, 9 and 12 molecules are specially stable. The binding energy has been decomposed in contributions which allow for an intuitive interpretation. Some electronic properties like ionization potentials and electronic energy levels are also studied.
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"abstract": "A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15\nis performed using the ab initio Perturbed-Ion (PI) model. The structures\nobtained are compared to previous pair potential results, and observed\ndifferences between (NaI)n clusters and previous ab initio results for other\nalkali halide clusters are discussed. (NaI)n clusters with n up to 15 do not\nshow yet a marked preference for geometries which are fragments of the bulk\nlattice. Instead, stacks of hexagonal rings or more open structures are\nobtained as ground structures in clusters with n=3, 6, 7, 9, 10, 12, 13 and 15,\nindicating that convergence to bulk structure is not achieved yet at this size\nrange. Low lying isomers which are fragments of the crystal lattice exist,\nnevertheless, for those cases. The binding energies show that clusters with\nn=(4), 6, 9 and 12 molecules are specially stable. The binding energy has been\ndecomposed in contributions which allow for an intuitive interpretation. Some\nelectronic properties like ionization potentials and electronic energy levels\nare also studied.",
"arxiv_id": "physics/9706021",
"authors": [
"A. Aguado",
"A. Ayuela",
"J. M. Lopez",
"J. A. Alonso"
],
"categories": [
"physics.atm-clus",
"cond-mat",
"physics.chem-ph"
],
"journal_ref": "J. Phys. Chem. B 101 (1997) 5944",
"title": "Theoretical Study of Small (NaI)n Clusters",
"url": "https://arxiv.org/abs/physics/9706021"
},
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