Mechanical properties of carbynes investigated by ab initio total-energy calculations

Ivano E. Castelli, Paolo Salvestrini, Nicola Manini

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Abstract

As sp carbon chains (carbynes) are relatively rigid molecular objects, can we exploit them as construction elements in nanomechanics? To answer this question, we investigate their remarkable mechanical properties by ab initio total-energy simulations. In particular, we evaluate their linear response to small longitudinal and bending deformations and their failure limits for longitudinal compression and elongation.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume85
Issue number21
Pages (from-to)214110
ISSN0163-1829
DOIs
Publication statusPublished - 2012

Bibliographical note

©2012 American Physical Society

Keywords

  • Physics
  • Generalized gradient approximation
  • Linear carbon chains
  • Nanotubes
  • Polyynes

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