Boron Cluster Cations: Transition from Planar to Cylindrical Structures

Boron Cluster Cations: Transition from Planar to Cylindrical Structures

Above a certain size, boron clusters prefer a cylindrical arrangement over a planar one. Experimental determination of the collision cross section combined with density functional calculations showed that the transition to cylindrical structures takes place at B16+ for boron clusters. The picture sh...

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Veröffentlicht in:Angewandte Chemie (International ed.) 2007-01, Vol.46 (44), p.8503-8506
Hauptverfasser: Oger, Esther, Crawford, Nathan R.M, Kelting, Rebecca, Weis, Patrick, Kappes, Manfred M, Ahlrichs, Reinhart
Format: Artikel
Sprache:eng
Schlagworte:
boron
cluster compounds
density functional calculations
genetic algorithms
ion mobility
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Zusammenfassung:Above a certain size, boron clusters prefer a cylindrical arrangement over a planar one. Experimental determination of the collision cross section combined with density functional calculations showed that the transition to cylindrical structures takes place at B16+ for boron clusters. The picture shows some of the investigated structures. The left column represents the global minima; the other columns show less favorable structures.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200701915