Assembling small silicon clusters using criteria of maximum matching of the Fukui functions

Edison Osorio, Marta B. Ferraro, Ofelia B. Oña, Carlos Cardenas, Patricio Fuentealba, William Tiznado

Resultado de la investigación: Contribución a una revistaArtículo

11 Citas (Scopus)


In 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.

Idioma originalInglés
Páginas (desde-hasta)3995-4001
Número de páginas7
PublicaciónJournal of Chemical Theory and Computation
EstadoPublicada - 13 dic 2011

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