Transition from exo to endo Cu absorption in CuSi n clusters: a genetic algorithms density functional theory study

O. B. OÑA; M. B. FERRARO; J. C. FACELLI

Molecular Simulation

Taylor and Francis

Lugar: Londres; Año: 2011 vol. 37 p. 678 - 688

0892-7022

The characterisation and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nanodevices, integrated circuits and solar cells. Several authors have postulated that there is a transition between exo and endo absorption of Cu in Sin clusters and showed that, for n larger than 9, it is possible to find endohedral clusters. Unfortunately, no global searches have confirmed this observation, which is based on local optimisations of plausible structures. Here, we use parallel genetic algorithms (GAs), as implemented in our modified genetic algorithms (MGAC) software, directly coupled with density functional theory energy calculations to show that the global search of CuSin cluster structures does not find endohedral clusters for n < 8 but finds them for n > 9.