Abstract
Abstract We reinvestigate the structures of neutral boron clusters B n , with n = 14–20. G3B3 calculations confirm that a transition between 2D and 3D shape occurs at B 20 , which has a tubular form. In disagreement with Boustani et al. (Phys. Rev. B, 83 (2011) 193405), we find a planar B 19 cluster. Standard heats of formation are obtained and used to evaluate the clusters stability. The average binding energy tends to increase with increasing size toward a limit. Higher stability is found B 14 , B 16 , B 18 and B 20 . All B n have negative NICS-values. The bonding nature and electron delocalization of B 20 are re-examined using CMO and LOL.
Full Text
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call