Applications Boron Cluster Cations: Transition from Planar to Cylindrical Structures
Boron Cluster Cations: Transition from Planar to Cylindrical Structures PDF Print E-mail
Angew. Chem. 119 (2007) 8656-8659; Angew. Chem. Int. Ed. 46 (2007) 8503-8506

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 hybrid ab initio genetic algorithm (HAGA) used in this work has already been implemented in the developer version of the TURBOMOLE program. Combined with our efficient implementation of resolution of the identity (RI) for DFT it allows for global structure optimizations of molecules and clusters up to 40 atoms. The global optimizations can also run very efficiently on parallel computer architectures. The HAGA feature will be available in one of the next releases of the TURBOMOLE program package.
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