Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study

O. OÑA; M. B. FERRARO; J. C. FACELLI

Houston, TEXAS, USA

Congreso; NSTI-NANOTECH2009; 2009

NSTI

The characterization and prediction of the structures of metal silicon clusters is important for nanotechnology research because these clusters can be used as building blocks for nano devices, integrated circuits and solar cells. Several authors [1-3] have postulated that there is a transition between exo to 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 searchers have confirmed this observation based on plausible structures. Here we use our parallel Genetic Algorithms (GA), [4,5] as implemented in our MGAC software, [6-8] directly coupled with DFT energy calculations to show that the global search of SinCu cluster structures does not find endohedral clusters for n < 8 and finds them for n = 10