Geometric and electronic structures of halogen (M)-doped aluminium
clusters: MAln(M=F, Cl; n=3-15)
Abstract
The equilibrium geometries, stabilities, and electronic properties of
MAln(M=F, Cl; n=3-15) are calculated by employing CALYPSO global search
technique combined with B3LYP scheme. Optimized geometries for FAln and
ClAln clusters displayed that the rule of structural evolution is
attaching type, and in the end to the cage-like pattern with Al atom
located inside Aln clusters (n=12-15). The analysis of stabilities shown
that the FAl7 and ClAl7 clusters are the magic numbers with good
chemical stabilities. The analysis of internal charge transfer shown
that F or Cl atom is an electronic acceptor and strong sp hybridization
exists in the F or Cl atom. Finally, the chemical hardness and
polarizabilities are discussed.