(Li6Si5)2–5: The Smallest Cluster-Assembled Materials Based on Aromatic Si5 6− Rings

Osvaldo Yañez, Victor Garcia, Jorge Garza, Walter Orellana, Alejandro Vásquez-Espinal, William Tiznado

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Extensive explorations of their potential energy surfaces, combined with high-level quantum chemical computations, strikingly show that the lowest energy structures of the (Li6Si5)2–5 systems consist of 2–5 Si5 6− aromatic units, surrounded by Li+ counterions, respectively. These viable gas-phase compounds are the pioneering reported cases of oligomers made by planar aromatic silicon rings. Based on the key evidence that these oligomers are energetically favored, and that their silicon rings aromaticity is thoroughly preserved, the Li6Si5 cluster is proposed as a potential assembly unit to build silicon-lithium nanostructures, thus opening new paths to design Zintl compounds at the nanoscale level.

Original languageEnglish
JournalChemistry - A European Journal
DOIs
Publication statusAccepted/In press - 1 Jan 2019

Keywords

  • aromaticity
  • bonding analysis
  • cluster assembled nanostructures
  • silicon-lithium clusters

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

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