dorsal/arxiv
View SchemaAn Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions
| Authors | Andres Aguado |
|---|---|
| Categories | |
| ArXiv ID | physics/0101092 |
| URL | https://arxiv.org/abs/physics/0101092 |
Abstract
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass spectra. Those enhanced stabilities are found to be a consequence of highly compact structures that can be built only for certain values of m. Nearly all magic number clusters can be shown to be constructed in one of the two following ways: (a) by adding tri- or penta-atomic chains to two edges of a perfect neutral (NaCl)_n cuboid, with n=m-2 or n=m-4, respectively; (b) by removing a chloride anion from a perfect singly charged (NaCl)_nNa+ cuboid, with n=m+1.
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"date_created": "2026-03-02T18:00:32.703000Z",
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"abstract": "We present ab initio perturbed ion calculations on the structures and\nrelative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The\nobtained stabilities show excellent agreement with experimental abundances\nobtained from mass spectra. Those enhanced stabilities are found to be a\nconsequence of highly compact structures that can be built only for certain\nvalues of m. Nearly all magic number clusters can be shown to be constructed in\none of the two following ways: (a) by adding tri- or penta-atomic chains to two\nedges of a perfect neutral (NaCl)_n cuboid, with n=m-2 or n=m-4, respectively;\n(b) by removing a chloride anion from a perfect singly charged (NaCl)_nNa+\ncuboid, with n=m+1.",
"arxiv_id": "physics/0101092",
"authors": [
"Andres Aguado"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"title": "An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions",
"url": "https://arxiv.org/abs/physics/0101092"
},
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