Jahn–Teller Distortion: A Study of Silver-Bismuth Clusters from First Principles

Abstract

The recent applications discovered in the use of silver and bismuth nanoalloys, as well as the new environmentally friendly techniques used in their production, have aroused the interest of the scientific community in this study. In this study, we used ab initio density functional theory (DFT) implemented in the Quantum Espresso software to study the structural and electronic properties of silver icosahedral clusters with a bismuth atom by maintaining a similar percentage of bismuth in the existing nanoparticles (∼ 6%). The results indicate a decrease in the magnetization of the cluster with bismuth both in the lateral and central positions, going from 5 [μB] in the silver cluster to 3 [μB], and also to a distortion of the structure that leads to a doubling of energy levels, associated with a Jahn–Teller effect, when the bismuth atom was positioned in the lateral position, bringing the structure to a state of lower energy, which agrees with the experimental results.