An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions

Details An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions

2001-01-26

arxiv.org/abs/physics/0101092v1

Physics

Atomic and Molecular Clusters

6 pages, five GIF and one PS figures

Scientific paper

We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellent agreement with experimental abundances obtained from mass spectra. Those enhanced stabilities are found to be a consequence of highly compact structures that can be built only for certain values of m. Nearly all magic number clusters can be shown to be constructed in one of the two following ways: (a) by adding tri- or penta-atomic chains to two edges of a perfect neutral (NaCl)_n cuboid, with n=m-2 or n=m-4, respectively; (b) by removing a chloride anion from a perfect singly charged (NaCl)_nNa+ cuboid, with n=m+1.

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