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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" }