Publication detail

Extraordinary deformation capacity of smallest carbohelicene springs

ŠESTÁK, P. WU, J. HE, J. POKLUDA, J. ZHANG, Z.

Original Title

Extraordinary deformation capacity of smallest carbohelicene springs

Type

journal article in Web of Science

Language

English

Original Abstract

The extraordinary deformation and loading capacity of nine different [N]carbohelicene springs under uniaxial tension up to their fracture were computed using the density functional theory. The simulations comprised either the experimentally synthetized springs of hexagonal rings or the hypothetical ones that contained irregularities (defects) as, for example, pentagons replacing the hexagons. The results revealed that the presence of such defects can significantly improve mechanical properties. The maximum reversible strain varied from 78% to 222%, the maximum tensile force varied in the range of 5 nN to 7 nN and, moreover, the replacement of hexagonal rings by pentagons or heptagons significantly changed the location of double bonds in the helicenes. The fracture analysis revealed two different fracture mechanisms that could be related to the configurations of double and single bonds located at the internal atomic chain. Simulations performed with and without van der Waals interactions between intramolecular atoms showed that these interactions played an important role only in the first deformation stage.

Keywords

ab initio, carbohelicene, deformation capacity

Authors

ŠESTÁK, P.; WU, J.; HE, J.; POKLUDA, J.; ZHANG, Z.

RIV year

2015

Released

10. 6. 2015

Publisher

Royal Society of Chemistry

ISBN

1463-9076

Periodical

Physical Chemistry Chemical Physics

Year of study

17

Number

28

State

United Kingdom of Great Britain and Northern Ireland

Pages from

18684

Pages to

18690

Pages count

7

URL

http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP02043C#!divAbstract

BibTex

@article{BUT115154,
  author="Petr {Šesták} and Jianyang {Wu} and Jianying {He} and Jaroslav {Pokluda} and Zhiliang {Zhang}",
  title="Extraordinary deformation capacity of smallest carbohelicene springs",
  journal="Physical Chemistry Chemical Physics",
  year="2015",
  volume="17",
  number="28",
  pages="18684--18690",
  doi="10.1039/c5cp02043c",
  issn="1463-9076",
  url="http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP02043C#!divAbstract"
}