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

Alamanova, Denitsa; Grigoryan, Valeri G.; Springborg, Michael

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

Authors

Alamanova, Denitsa

Grigoryan, Valeri G.

Springborg, Michael

Description

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.
To appear in Z. Phys. Chem