Mapping the magic numbers in binary Lennard-Jones clusters.
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different sizes leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.
Doye
Jonathan P K
JP
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Meyer
Lars
L