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

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.