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Geometric and electronic structures of halogen (M)-doped aluminium clusters: MAln(M=F, Cl; n=3-15)
  • +1
  • Wang Ju-Wei,
  • Lv Lin-Xia,
  • Wang Chong,
  • zhang shuai
Wang Ju-Wei
Qinghai University
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Lv Lin-Xia
Nanyang Normal University
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Wang Chong
Nanyang Normal University
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zhang shuai
Nanyang Normal University
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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.