Computational Studies of Small Boron Based Clusters KU Leuven
From geometrical features of the global minima, a growth mechanism for each series of the BnX clusters was established. The fundamental featuressuch as chemical bonding, electronic distribution, aromaticity, were probed using the analyses of canonical molecular orbital (CMO) in combination with other indices obtained from the electron localization function(ELF), nuclear independent chemical shift (NICS) etc
Quantitatively, ...