Possible Ground-State Structure of Au26: a Highly Symmetric Tube-Like Cage

TL;DR

This study predicts that Au26 forms a highly symmetric, tube-like hollow structure that could be related to gold nanotubes, challenging previous models and suggesting new stable configurations for gold clusters.

Contribution

It introduces a novel, highly symmetric tube-like ground-state structure for Au26, expanding understanding of gold cluster geometries beyond traditional models.

Findings

Au26 has a stable, hollow tube-like structure.

The structure is based on a (6, 0) single-wall gold nanotube.

Au27 and Au28 are derived by capping the Au26 structure.

Abstract

A surprising stability of the tube-like AuN (N = 26-28) has been shown using the scalar relativistic all-electron density functional theory calculations, forming another powerful candidate for the lowest-energy AuN competing with those previously suggested space-filled structures. Unlike the icosahedral "golden" fullerene Au32, these tube-like gold clusters may be closely related to the synthesized single-wall gold nanotubes (SWGNT). The ground-state Au26 has a hollow tube-like structure constructed from the (6, 0) SWGNT, yielding a high-symmetry D6d cage, based upon which the most stable Au27 and Au28 can be obtained by capped one and two atoms, respectively.