Study of electronic structure, stabilities and electron localization behavior of AgPbn (n=1–14) nanoclusters: A first principal investigation

Abstract

Present study reports the investigation of the electronic structure, stability and electron localization function (ELF) of endohedrally doped AgPbn clusters under frame work of density functional theory. From the variation of different thermodynamic and chemical parameters, such as, binding energy, embedding energy, fragmentation energy, chemical potential and chemical hardness, etc. during the growth process, we found that the AgPb10 and AgPb12 are relatively stable species. The density of states (DOS) explains that the strong p–d hybridization is responsible for the stability of these clusters. On the other hand, the bonding characteristics have been analyzed using electron localization function (ELF). The analysis of ELF in the most stable AgPb10 and AgPb12 clearly confirmed that the electrons are tending to localize on the outer side of the cage structure. Calculated HOMO-LUMO gaps of AgPb10 and AgPb12 clusters designate that these clusters could be useful as optical device in the visible region. Calculated IR and Raman spectrum show that the vibrational spectrum are in the far infrared region.