Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study
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...
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| Autores principales: | , , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_08927022_v37_n8_p678_Ona |
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| Sumario: | 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 n8 but finds them for n10. © 2011 Taylor & Francis. |
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