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• W2155992015 abstract "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 have postulated that there is a transition between exo to endo absorption of Cu in Si(n) clusters and showed that for n larger than 9 it is possible to find endohedral clusters. Unfortunately, no global searchers have confirmed this observation, which is based on local optimizations of plausible structures. Here we use parallel Genetic Algorithms (GA), as implemented in our MGAC software, directly coupled with DFT energy calculations to show that the global search of CuSi(n) cluster structures does not find endohedral clusters for n < 8 but finds them for n ≥ 10." @default.
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• W2155992015 date "2011-07-01" @default.
• W2155992015 modified "2023-09-23" @default.
• W2155992015 title "Transition fromexotoendoCu absorption in CuSinclusters: a genetic algorithms density functional theory study" @default.
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• W2155992015 doi "https://doi.org/10.1080/08927020903583830" @default.
• W2155992015 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3139224" @default.
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