dorsal/arxiv
View SchemaStructure and Bonding in Small Neutral Alkali-Halide Clusters
| Authors | A. Aguado, A. Ayuela, J. M. Lopez, J. A. Alonso |
|---|---|
| Categories | |
| ArXiv ID | physics/9709032 |
| URL | https://arxiv.org/abs/physics/9709032 |
| DOI | 10.1103/PhysRevB.56.15353 |
| Journal | Phys. Rev. B 56 (1997) 15353 |
Abstract
The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab initio Perturbed Ion (aiPI) model and a restricted structural relaxation criterion. A trend of competition between rock-salt and hexagonal ring-like isomers is found and discussed in terms of the relative ionic sizes. The main conclusion is that an approximate value of r_C/r_A=0.5 (where r_C and r_A are the cationic and anionic radii) separates the hexagonal from the rock-salt structures. The classical electrostatic part of the total energy at the equilibrium geometry is enough to explain these trends. The magic numbers in the size range studied are n= 4, 6 and 9, and these are universal since they occur for all alkali-halides and do not depend on the specific ground state geometry. Instead those numbers allow for the formation of compact clusters. Full geometrical relaxations are considered for (LiF)n (n=3-7) and (AX)_3 clusters, and the effect of Coulomb correlation is studied in a few selected cases. These two effects preserve the general conclusions achieved thus far.
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"abstract": "The structural and bonding properties of small neutral alkali-halide clusters\n(AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are\nstudied using the ab initio Perturbed Ion (aiPI) model and a restricted\nstructural relaxation criterion. A trend of competition between rock-salt and\nhexagonal ring-like isomers is found and discussed in terms of the relative\nionic sizes. The main conclusion is that an approximate value of r_C/r_A=0.5\n(where r_C and r_A are the cationic and anionic radii) separates the hexagonal\nfrom the rock-salt structures. The classical electrostatic part of the total\nenergy at the equilibrium geometry is enough to explain these trends. The magic\nnumbers in the size range studied are n= 4, 6 and 9, and these are universal\nsince they occur for all alkali-halides and do not depend on the specific\nground state geometry. Instead those numbers allow for the formation of compact\nclusters. Full geometrical relaxations are considered for (LiF)n (n=3-7) and\n(AX)_3 clusters, and the effect of Coulomb correlation is studied in a few\nselected cases. These two effects preserve the general conclusions achieved\nthus far.",
"arxiv_id": "physics/9709032",
"authors": [
"A. Aguado",
"A. Ayuela",
"J. M. Lopez",
"J. A. Alonso"
],
"categories": [
"physics.atm-clus",
"cond-mat"
],
"doi": "10.1103/PhysRevB.56.15353",
"journal_ref": "Phys. Rev. B 56 (1997) 15353",
"title": "Structure and Bonding in Small Neutral Alkali-Halide Clusters",
"url": "https://arxiv.org/abs/physics/9709032"
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