Taming the rugged energy landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures

TL;DR

This study investigates how impurity atoms influence the potential energy surface of binary Lennard-Jones clusters, enabling controlled creation, reordering, and stabilization of specific cluster structures through advanced computational techniques.

Contribution

It introduces methods to manipulate cluster structures by adding impurities and maps the energy landscape using disconnectivity analysis, providing new control over cluster configurations.

Findings

Impurity addition can induce new stable structures.

Reordering of existing structures is achievable.

Stabilization of higher-energy minima is demonstrated.

Abstract

We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by combination of conjugate-gradient and eigenvector-following methods while the topography of the PES is mapped with the help of a disconnectivity analysis. We show that we can controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima.