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Authordc.contributor.authorOsorio, Edison 
Authordc.contributor.authorFerraro, Marta B. 
Authordc.contributor.authorOña, Ofelia B. 
Authordc.contributor.authorCárdenas, Carlos 
Authordc.contributor.authorFuentealba Rosas, Patricio 
Authordc.contributor.authorTiznado, William 
Cita de ítemdc.identifier.citationJournal of Chemical Theory and Computation, Volumen 7, Issue 12, 2018, Pages 3995-4001
Abstractdc.description.abstractIn this work, we present a methodology inspired by criteria of "maximum matching" between the Fukui functions to predict the best interaction between small silicon clusters to form larger ones. The model is based on the topological analysis of the Fukui functions. We tested the methodology in the formation of Si4-Si8 using a set of small Si2-Si6 clusters as building blocks in ground state structures in singlet and triplet multiplicities. In all of the cases, the Fukui function predicts the formation of the large cluster in its ground state structure, but the number of reaction channels increases with the cluster size. © 2011 American Chemical Society.
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceJournal of Chemical Theory and Computation
Keywordsdc.subjectComputer Science Applications
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleAssembling small silicon clusters using criteria of maximum matching of the Fukui functions
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile