First-principles calculations of gold and silver clusters doped with lithium atoms

Abstract This study focuses on bimetallic clusters of Au n-1 Li x , Ag n-1 Li x for (n = 2–19, x = 1,2) optimized with the computational Gaussian 09 package using the Ab initio calculations and the density functional theory (DFT) with the hybrid functional B3LYP and the basis set LanL2DZ. The paper presents the calculations of the following stability parameters: vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness, chemical potential, second energy difference, the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). An odd-even oscillation tendency was observed. The hardness of the gold clusters increased when they were doped with a single Li atom. The hardness of the gold clusters doped with two Li atoms increased significantly for clusters Au 2 Li 2 , Au 3 Li 2 , Au 6 Li and Au 7 Li 2 , Ag 2 Li 2 , Ag 4 Li 2 , Ag 6 Li 2 and Ag 16 Li 2 . Other Magic Number Clusters were identified.