Theoretical study of structure and energetics of gold clusters with the EAM method

TL;DR

This study uses the EAM method combined with advanced optimization techniques to identify stable gold cluster structures up to 150 atoms, revealing new stable isomers and structural properties relevant to nanocluster stability.

Contribution

It is the first to identify tetrahedral ground states for Au17 and Au34 clusters using the EAM method and explores stability and structural features of large gold clusters.

Findings

Identification of tetrahedral ground states for Au17 and Au34.

Discovery of particularly stable Au54 icosahedron and Au146 decahedron.

Analysis of structural stability, magic-sized clusters, and growth patterns.

Abstract

Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up to 150. For the first time clusters with tetrahedral symmetry are found to form the ground states of Au$_{17}$ and Au$_{34}$. The Au$_{54}$ {\it icosahedron} without a central atom and the Au$_{146}$ {\it decahedron} are found to be particularly stable, whereas the highly symmetric second and third Mackay icosahedra that could have been obtained for $N$ = 55 and 147, respectively, do not correspond to the particularly stable structures. The three lowest-lying isomers of Au$_{55}$ and Au$_{147}$ are low-symmetrical structures. Various structural and energetic properties are analysed, such as stability function, occurrence of magic-sized clusters, construction of icosahedral and {\it fcc} shells, and cluster growth.