CnB− (n < 13): Laser generation and ab initio calculations

CnB− cluster anions with n < 13 were generated from direct laser vaporization and studied by mass spectrometry. Ab initio calculations were performed on the clusters to optimize their geometries, and to obtain their electron detachment energies and fragmentation energies. The calculated results show that CnB− with even n are much more stable than those with odd n, in agreement with the mass spectrometry experimental observation. Qualitative molecular orbital diagrams have been drawn which relate the number of total valence electrons of the cluster anions to their electronic features.