Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures

Oscar Donoso-Tauda, Diana Yepes, Pablo Jaque, Juan C. Santos

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

After exploration of the potential energy surface for the stoichiometry of Si10Li8 a three-dimensional motif was found as the most stable in comparison with planar and quasi-planar structures. The new minimum can be seen as the resulting of the interaction of three fragments: Si 2⋯Li4⋯Si8Li4 stabilized by strong electrostatic interactions. In order to understand the stability both polarizability and aromaticity were studied. In general, the structural transition from planar or quasi-planar to three-dimensional structures increases the stability while decreases the polarizability of the system, in agreement with the minimum polarizability principle.

Original languageEnglish
Pages (from-to)72-76
Number of pages5
JournalChemical Physics Letters
Volume604
DOIs
Publication statusPublished - 3 Jun 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures'. Together they form a unique fingerprint.

Cite this