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

Publication: Research - peer-reviewJournal article – Annual report year: 2012

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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 and Materials Physics)
Publication date2012
Volume85
Journal number21
Pages214110
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

©2012 American Physical Society

CitationsWeb of Science® Times Cited: 7

Keywords

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