Mechanical Properties and Low Elastic Anisotropy of Semiconducting Group 14 Clathrate Frameworks

Antti J. Karttunen*, Ville J. Härkönen, Mikko Linnolahti, Tapani A. Pakkanen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

We have investigated the mechanical properties of semiconducting clathrate frameworks composed of group 14 elements carbon, silicon, germanium, and tin. The bulk moduli, Young's moduli, and elastic anisotropies of 13 structurally different clathrate frameworks were determined using quantum chemical methods. The predicted elastic properties were compared to the properties of diamondlike, dense alpha-phases and experimentally known semiconducting group 14 clathrate structures. The predicted bulk and Young's moduli of the studied carbon, silicon, germanium and tin frameworks suggest them to possess low compressibility and high stiffness, which are almost comparable to the diamondlike, dense alpha-phases of the elements. In particular, the studied microporous clathrate frameworks exhibit remarkably low elastic anisotropy, being clearly more isotropic than the denser alpha-phases.

Original languageEnglish
Pages (from-to)19925-19930
Number of pages6
JournalJournal of Physical Chemistry C
Volume115
Issue number40
DOIs
Publication statusPublished - 13 Oct 2011
MoE publication typeA1 Journal article-refereed

Keywords

  • AB-INITIO
  • CRYSTALS
  • SILICON
  • FORM

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