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The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions isinvestigated using a mixed quantum-mechanical/semiempirical theoreticalapproach. We find that rhombic dodecahedral fragments (with bulk CsCl symmetry)are more stable than rock-salt fragments after the completion of the fifthrhombic dodecahedral atomic shell. From this size (n=184) on, a new set ofmagic numbers should appear in the experimental mass spectra. We also proposeanother experimental test for this transition, which explicitely involves theelectronic structure of the cluster. Finally, we perform more detailedcalculations in the size range n=31--33, where recent experimentalinvestigations have found indications of the presence of rhombic dodecahedral(CsCl)32Cs+ isomers in the cluster beams.Comment: LaTeX file. 6 pages and 4 pictures. Accepted for publication in Phys.  Rev.

physical review. b, condensed matter

Emergence of bulk CsCl structure in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mi mathvariant="normal">CsCl</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Cs</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>cluster ions

Emergence of bulk CsCl structure in(CsCl)nCs+cluster ions