RT info:eu-repo/semantics/article
T1 Structure and bonding in small neutral alkali halide clusters
A1 Aguado Rodríguez, Andrés
A1 Ayuela Fernández, Andrés
A1 López Rodríguez, José Manuel
A1 Alonso Martín, Julio Alfonso
K1 Física
AB 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 arestricted structural relaxation criterion. A trend of competition between rocksalt and hexagonal ringlike isomersis found and discussed in terms of the relative ionic sizes. The main conclusion is that an approximatevalue of r_C /r_A=0.5 (where r_C and r_A are the cationic and anionic radii) separates the hexagonal from therocksalt structures. The classical electrostatic part of the total energy at the equilibrium geometry is enough toexplain these trends. The magic numbers in the size range studied are n=4, 6, and 9, and these are universalsince they occur for all alkali halides and do not depend on the specific ground-state geometry. Instead thosenumbers 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. Thesetwo effects preserve the general conclusions achieved thus far.
PB The American Physical Society
YR 1997
FD 1997
LK http://uvadoc.uva.es/handle/10324/2513
UL http://uvadoc.uva.es/handle/10324/2513
LA eng
NO Physical Review B,  v. 56, n. 23, (1997) p. 15353-15360
NO Producción Científica
DS UVaDOC
RD 24-abr-2024