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

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

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Mechanical properties of carbynes investigated by ab initio total-energy calculations. / Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.

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

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Author

Castelli, Ivano E.; Salvestrini, Paolo; Manini, Nicola / Mechanical properties of carbynes investigated by ab initio total-energy calculations.

In: Physical Review B (Condensed Matter and Materials Physics), Vol. 85, No. 21, 2012, p. 214110.

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

Bibtex

@article{b3d150e6c0f04e7c9652dbf1b59812fa,
title = "Mechanical properties of carbynes investigated by ab initio total-energy calculations",
keywords = "Physics, Generalized gradient approximation, Linear carbon chains, Nanotubes, Polyynes",
publisher = "American Physical Society",
author = "Castelli, {Ivano E.} and Paolo Salvestrini and Nicola Manini",
note = "©2012 American Physical Society",
year = "2012",
doi = "10.1103/PhysRevB.85.214110",
volume = "85",
number = "21",
pages = "214110",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",

}

RIS

TY - JOUR

T1 - Mechanical properties of carbynes investigated by ab initio total-energy calculations

A1 - Castelli,Ivano E.

A1 - Salvestrini,Paolo

A1 - Manini,Nicola

AU - Castelli,Ivano E.

AU - Salvestrini,Paolo

AU - Manini,Nicola

PB - American Physical Society

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

KW - Physics

KW - Generalized gradient approximation

KW - Linear carbon chains

KW - Nanotubes

KW - Polyynes

U2 - 10.1103/PhysRevB.85.214110

DO - 10.1103/PhysRevB.85.214110

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 21

VL - 85

SP - 214110

ER -