Geometry optimisation of aluminium clusters using a genetic algorithm.
The application of a Genetic Algorithm, for optimising the geometry of aluminium clusters with 21-55 atoms bound by the many-body Murrell-Mottram potential, is described. In this size regime, a number of different structural motifs are identified--face-centred cubic, hexagonal close packed, decahedral and icosahedral structures. The larger clusters consist of hollow icosahedral geometric shells, with Al55 having a centred icosahedral structure. Evolutionary Progress Plots for Al19 and Al38 reveal how the best structure evolves from generation to generation upon operation of the Genetic Algorithm.
Lloyd
Lesley D
LD
School of Chemical Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK.
Johnston
Roy L
RL
Roberts
Christopher
C
Mortimer-Jones
Thomas V
TV