Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster Ions

Details Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster Ions Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster Ions

2000-08-29

arxiv.org/abs/physics/0008235v1

Phys. Rev. B, 62 (2000) 13687

Physics

Atomic and Molecular Clusters

LaTeX file. 6 pages and 4 pictures. Accepted for publication in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.62.13687

The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedral fragments (with bulk CsCl symmetry) are more stable than rock-salt fragments after the completion of the fifth rhombic dodecahedral atomic shell. From this size (n=184) on, a new set of magic numbers should appear in the experimental mass spectra. We also propose another experimental test for this transition, which explicitely involves the electronic structure of the cluster. Finally, we perform more detailed calculations in the size range n=31--33, where recent experimental investigations have found indications of the presence of rhombic dodecahedral (CsCl)32Cs+ isomers in the cluster beams.

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