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Boron Cluster Cations: Transition from Planar to Cylindrical Structures
Author(s) -
Oger Esther,
Crawford Nathan R. M.,
Kelting Rebecca,
Weis Patrick,
Kappes Manfred M.,
Ahlrichs Reinhart
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200701915
Subject(s) - planar , boron , cluster (spacecraft) , maxima and minima , materials science , crystallography , cross section (physics) , molecular physics , chemistry , atomic physics , physics , mathematics , organic chemistry , computer science , quantum mechanics , computer graphics (images) , programming language , mathematical analysis
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 B 16 + 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.