Monatomic Gold Nanochains and their encapsulation in Au60Au9 tubular structure

Abstract

Under tensile deformation at 0K, gold nanowires progressively thin through a series of metastable ordered structures such as closed structure bond formations, kinks, Zig - Zag chain, straightening of the chain and then finally leading to its breaking at various stages of stretching possessing both structural and mechanical stabilities. Using atomistic simulations, we study the impact of stretching on the structural evolution of Monatomic gold nanochains (MACs) undergoing elongation along with its application in Tubular gold structure using SIESTA (Spanish Initiative for Electronic Simulation with Thousands of Atoms), the computational code based on Density Functional theory method. In particular, our simulations result in a large number of monatomic chains and intermediate structures.