Detail publikace

Extraordinary deformation capacity of smallest carbohelicene springs

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

Originální název

Extraordinary deformation capacity of smallest carbohelicene springs

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

ab initio, carbohelicene, deformation capacity

Autoři

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

Rok RIV

2015

Vydáno

10. 6. 2015

Nakladatel

Royal Society of Chemistry

ISSN

1463-9076

Periodikum

Physical Chemistry Chemical Physics

Ročník

17

Číslo

28

Stát

Spojené království Velké Británie a Severního Irska

Strany od

18684

Strany do

18690

Strany počet

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"
}