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Issue 28, 2015
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Extraordinary deformation capacity of smallest carbohelicene springs

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Abstract

The extraordinary deformation and loading capacity of nine different [∞]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.

Graphical abstract: Extraordinary deformation capacity of smallest carbohelicene springs

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Article information


Submitted
08 Apr 2015
Accepted
08 Jun 2015
First published
10 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 18684-18690
Article type
Paper
Author version available

Extraordinary deformation capacity of smallest carbohelicene springs

P. Šesták, J. Wu, J. He, J. Pokluda and Z. Zhang, Phys. Chem. Chem. Phys., 2015, 17, 18684
DOI: 10.1039/C5CP02043C

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