RT info:eu-repo/semantics/article
T1 Ab initio calculations of structures and stabilities of  (NaI) nNa1 and ( CsI) nCs1 cluster ions
A1 Aguado Rodríguez, Andrés
A1 Ayuela Fernández, Andrés
A1 López Rodríguez, José Manuel
A1 Alonso Martín, Julio Alfonso
K1 Iones
AB Ab initio calculations using the perturbed ion model, with correlation contributions included, are presentedfor nonstoichiometric (NaI)nNa1 and (CsI)nCs1 (n<14) cluster ions. The ground state and several low-lyingisomers are identified and described. Rocksalt ground states are common and appear at cluster sizes lower thanin the corresponding neutral systems. The most salient features of the measured mobilities seem to be explainedby arguments related to the changes of the compactness of the clusters as a function of size. Thestability of the cluster ions against evaporation of a single alkali halide molecule shows variations that explainthe enhanced stabilities found experimentally for cluster sizes n54, 6, 9, and 13. Finally, the ionizationenergies and the orbital eigenvalue spectrum of two (NaI)13Na1 isomers are calculated and shown to be afingerprint of the structure. @
PB The American Physical Society
YR 1998
FD 1998
LK http://uvadoc.uva.es/handle/10324/2505
UL http://uvadoc.uva.es/handle/10324/2505
LA eng
NO Physical Review B, v. 58, n. 15, (1998) p. 9972-9979
NO Producción Científica
DS UVaDOC
RD 28-nov-2024