Collision-induced dissociation and ab initio studies of boron cluster ions: determination of structures and stabilities

TLDR: In this article, the authors examined the bonding properties of small boron cluster cations (BZTl3+) by measurement of appearance potentials and fragmentation patterns for collision-induced dissociation (CID) with Xe.

Abstract: Bonding in small boron cluster cations (BZTl3+) is examined by measurement of appearance potentials and fragmentation patterns for collision-induced dissociation (CID) with Xe. Cluster stabilities are generally found to increase with increasing cluster size; however, there are large fluctuations from the overall trend. The lowest energy fragmentation channel for all size cluster ions is loss of a single atom. Clusters smaller than six atoms preferentially lose B', while for the larger clusters the charge remains on the BW1+ fragment. The results are used to estimate cluster ionization potentials and geometries. Comparison of measured stabilities with "magic" numbers in the cluster ion size distribution and with total CID cross sections shows that neither is a reliable indicator of stability. We also report on ab initio calculations for both neutral and ionic BI4. The results include cluster geometries, ionization potentials, charge distributions, dissociation energies, and bonding character. The results for IPS, geometries, and De)s are compared with experiment.