New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster

TL;DR

This paper reports the discovery of a new tetrahedral global minimum structure for the 98-atom Lennard-Jones cluster, challenging the typical icosahedral motif and highlighting the importance of advanced optimization algorithms.

Contribution

The authors identify a novel tetrahedral global minimum for LJ_98, differing from previous structures and expanding understanding of cluster symmetry patterns.

Findings

New tetrahedral structure with lower energy than previous minima

Tetrahedral LJ_98 is an exception to common icosahedral motifs

Global minimum is located at the bottom of a narrow energy funnel

Abstract

A new atomic cluster structure corresponding to the global minimum of the 98-atom Lennard-Jones cluster has been found using a variant of the basin-hopping global optimization algorithm. The new structure has an unusual tetrahedral symmetry with an energy of -543.665361, which is 0.022404 lower than the previous putative global minimum. The new LJ_98 structure is of particular interest because its tetrahedral symmetry establishes it as one of only three types of exceptions to the general pattern of icosahedral structural motifs for optimal LJ microclusters. Similar to the other exceptions the global minimum is difficult to find because it is at the bottom of a narrow funnel which only becomes thermodynamically most stable at low temperature.