Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n + m = 10) clusters

Abstract

Abstract Full range of bimetallic silver-yttrium Ag n Y m cluster of low nuclearity (n + m = 2–10) are studied using the density functional theory (DFT) at TPSSTPSS method with LANL2DZ pseudopotential. The results for various properties including structural, adiabatic ionization potential, electron affinity, binding energy, HOMO-LUMO gap, average bond length, total energy, bond dissociation energy and 2nd order difference energy are evaluated as a function of (n + m) size of the system. Moreover, the results for these bimetallic clusters are compared with pure silver and yttrium clusters. Different spin multiplicities of each cluster are also studied to locate the low energy structures. Cluster with higher nuclearity (n + m ≥ 7) favors three dimensional structure whereas clusters with low nuclearity (n + m ≤ 6) except (n + m = 5) favors two dimensional structure. Ag 6 cluster also preferred planar 2D configuration. All the pure silver clusters are more stable in low spin multiplicity, while pure yttrium clusters are more stable in higher spin multiplicity. Multiple bimetallic silver yttrium clusters have stability at varying spin state. Based on binding energy values, the pure yttrium clusters are more stable than pure silver and bimetallic clusters.