2024-03-28T14:23:37Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/25132021-09-13T09:24:14Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
2013-03-16T19:04:03Z
urn:hdl:10324/2513
Structure and bonding in small neutral alkali halide clusters
Aguado Rodríguez, Andrés
Ayuela Fernández, Andrés
López Rodríguez, José Manuel
Alonso Martín, Julio Alfonso
Física
Producción Científica
The structural and bonding properties of small neutral alkali halide clusters, (AX)_n with n<10, A=Li^+,Na^+,K^+,Rb^+, and X=F^-,Cl^-,Br^-,I^-, are studied using the ab initio perturbed ion (PI) model and a
restricted structural relaxation criterion. A trend of competition between rocksalt and hexagonal ringlike 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
rocksalt 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.
2013-03-16T19:04:03Z
2013-03-16T19:04:03Z
1997
info:eu-repo/semantics/article
Physical Review B, v. 56, n. 23, (1997) p. 15353-15360
http://uvadoc.uva.es/handle/10324/2513
10.1103/PhysRevB.56.15353
15353
23
15360
Physical Review B
56
eng
http://link.aps.org/doi/10.1103/PhysRevB.56.15353
info:eu-repo/semantics/restrictedAccess
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