TY - JOUR
T1 - Geometry optimisation of aluminium clusters using a genetic algorithm
AU - Lloyd, Lesley
AU - Johnston, Roy
AU - Roberts, Christopher
AU - Mortimer-Jones, Thomas
PY - 2002/5/17
Y1 - 2002/5/17
N2 - For aluminium clusters in the 21-55 atom size regime, a number of different structural motifs are identified-fcc, hcp, decahedral and icosahedral structures. The larger clusters consist of hollow icosahedral geometric shells, with AI, having a centred icosahedral structure. The progress of the genetic algorithm is shown: Two selected parent clusters are cut at random and spliced to form the child cluster, whose fitness to act as a parent itself depends on its stability. Evolutionary Progress Plots reveals how these descendants evolve generation by generation towards the global minium.
AB - For aluminium clusters in the 21-55 atom size regime, a number of different structural motifs are identified-fcc, hcp, decahedral and icosahedral structures. The larger clusters consist of hollow icosahedral geometric shells, with AI, having a centred icosahedral structure. The progress of the genetic algorithm is shown: Two selected parent clusters are cut at random and spliced to form the child cluster, whose fitness to act as a parent itself depends on its stability. Evolutionary Progress Plots reveals how these descendants evolve generation by generation towards the global minium.
KW - genetic algorithms
KW - clusters
KW - aluminium
KW - computational chemistry
UR - http://www.scopus.com/inward/record.url?scp=0037124016&partnerID=8YFLogxK
U2 - 10.1002/1439-7641(20020517)3:5<408::AID-CPHC408>3.0.CO;2-G
DO - 10.1002/1439-7641(20020517)3:5<408::AID-CPHC408>3.0.CO;2-G
M3 - Article
C2 - 12465500
SN - 1439-7641
SN - 1439-7641
SN - 1439-7641
VL - 3
SP - 408
EP - 415
JO - ChemPhysChem
JF - ChemPhysChem
IS - 5
ER -