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Structure and Isomerization in Alkali Halide Clusters
Author(s) -
Ashman C.,
Khanna S.N.,
Pederson M.R.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<323::aid-pssb323>3.0.co;2-a
Subject(s) - isomerization , chemistry , halide , alkali metal , cuboid , density functional theory , chemical physics , crystallography , ion , transition state , electron , computational chemistry , atomic physics , inorganic chemistry , physics , geometry , biochemistry , mathematics , organic chemistry , quantum mechanics , catalysis
Theoretical electronic structure calculations on the geometry and stability of M 4 Cl 3 — (M = Li, Na, K, Rb, and Cs) have been carried out within a gradient corrected density functional theory. It is shown that all the clusters possess three energetically close structures in the form of a defected cuboid, ladder, and a ring. The three isomers have different electron affinities and can be identified through negative ion photodetachment experiments. It is shown that all the clusters are marked by low energy vibrational modes which can permit interconversion between the structures at high temperatures. The transition (minimum) temperature for observing thermal isomerization increases as one goes from Cs to Li. Further experiments to probe this interesting phenomenon are suggested.