Structural and electronic properties of Li doped decahedral Ag12Li1 bimetallic nanoclusters

This paper is focused on the quantum modeling of the electronic and structural properties of nanoclusters. Two doping positions for Lithium (Li) metal doped in a 13-atom Decahedron Silver (Ag), the centrally-doped (c-doped) and surface doped (s-doped) in Ag₁₂Li₁ bimetallic nanoclusters were modeled. Decahedral Ag₁₃ and centrally/core doped(c-doped) and surface/shell doped (s-doped) Ag₁₂Li₁ bimetallic clusters have been investigated in the framework of density functional theory (DFT) calculations. Both of the c-doped and s-doped clusters exhibited higher Binding Energy (Eb) and Ionization Potential (IP) than the decahedral Ag₁₃. The s-doped Ag₁₂Li₁ was found with higher affinity for electrons compared to Ag₁₃ and c-doped Ag₁₂Li₁. The geometric and energetic considerations here indicate that photoelectron spectroscopy might be useful to characterize these species experimentally. Potential applications include nano-devices and catalysis.