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

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 HOMOLUMO 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.

Automated summary

The present study investigates the electronic structure, stability, and electron localization function (ELF) of endohedrally doped AgPbn clusters using density functional theory. It was found that AgPb10 and AgPb12 are relatively stable species, with electrons tending to localize on the outer side of the cage structure. These clusters may be useful as optical devices in the visible region, with vibrational spectra in the far infrared region.