Annealing Relaxation of Ultrasmall Gold Nanostructures

TL;DR

This paper uses annealing simulations with the PM7-MD method to determine equilibrium structures of ultrasmall gold nanostructures with chalcogen coverage at finite temperature, advancing understanding of their geometry.

Contribution

It introduces a novel application of annealing simulations with PM7-MD to study equilibrium geometries of ultrasmall gold nanostructures at finite temperature.

Findings

First finite-temperature geometries of ultrasmall gold nanostructures with chalcogen coverage

Demonstrates the effectiveness of annealing simulations with PM7-MD for nanoscale gold

Provides insights into metastable states of gold nanoparticles

Abstract

Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold. Versatile surface chemistry of gold nanoparticles allows coating with small molecules, polymers, biological recognition molecules. Theoretical investigation of nanoscale gold is not trivial, because of numerous metastable states in these systems. Unlike elsewhere, this work obtains equilibrium structures using annealing simulations within the recently introduced PM7-MD method. Geometries of the ultrasmall gold nanostructures with chalcogen coverage are described at finite temperature, for the first time.