화학공학소재연구정보센터
Chemical Physics Letters, Vol.714, 87-93, 2019
Geometry and bonding of small binary boron-aluminum clusters BnAln (n=1-7): Electron donation and interlocking aromaticity
Binary BnAln clusters (n = 1-7) were investigated using both DFT/TPSSh and G4 calculations. B and Al atoms do not mix together but prefer to be assembled in two separated but interacting B-n and Al-n components. Large electron donation from Al to B atoms induces a donor-acceptor stabilization. Planar B3Al3 is a s aromatic compound. B4Al4 exhibits two aromatic electron flows that are interlocking in two perpendicular planes and circulate independently. The B7Al7 cluster appears as a double layer structure and this suggests formation of B-n and Al-n layers in larger clusters connected by electrostatic interactions.