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Keywords:

  • density functional theory;
  • dipole moment;
  • nanoclusters;
  • polarizability

Abstract

The electric dipole moments (EDMs) and polarizabilities of small Bin (n = 2–24, 40, 80) clusters are investigated by the finite field method within density functional theory (DFT). The results show that both dipole moments and polarizabilities have even–odd oscillation behaviors, and they strongly depend on geometrical structures and electronic structures. High symmetry structure prohibits the occurrence of EDMs on Bi clusters. The increasing polarizabilities of Bi clusters are attributed to the inherent novel chain-like geometrical evolution, which is significantly different from the characters observed in metal clusters or semiconductor clusters.