Abstract
Using the embedded-atom method as developed by Voter and Chen in combination with the variable metric/quasi-Newton and our own Aufbau/Abbau methods, we have identified the three most stable isomers of AuN clusters with N up to 150. For the first time clusters with tetrahedral symmetry are found to form the ground states of Au17 and Au34. The Au54icosahedron without a central atom and the Au146decahedron 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 Au55 and Au147 are low-symmetrical structures. Various structural and energetic properties are analysed, such as stability function, occurrence of magic-sized clusters, construction of icosahedral and fcc shells, and cluster growth.
© by Oldenbourg Wissenschaftsverlag, München
