Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study

Abstract

Density functional theory calculations have been performed to study the geometrical structures and electronic properties of Pn − 1Al cage clusters in the range of n = 20–40 atoms. The structures of the cage Pn − 1Al are deformed at the doping position due to the doping of aluminum, but they are still cage shape in general. Most of these cage structures are composed of slightly distorted pentagons and hexagons. In the Pn − 1Al cage clusters studied in this work, P19Al has relatively excellent properties. The binding energy, ionization potential, electron affinity, electrostatic potential, hardness, aromaticity, bond length, HOMO and LUMO orbital, Mulliken charge and density of states of these clusters are discussed.