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

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)3995-4001
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume7
Issue number12
DOIs
StatePublished - 13 Dec 2011

Fingerprint Dive into the research topics of 'Assembling small silicon clusters using criteria of maximum matching of the Fukui functions'. Together they form a unique fingerprint.

  • Cite this