• norsk
    • English
  • English 
    • norsk
    • English
  • Login
View Item 
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Extraordinary Deformation Capacity of Smallest Carbohelicene Springs

Sestak, Petr; Wu, Jianyang; He, Jianying; Pokluda, Jaroslav; Zhang, Zhiliang
Journal article, Peer reviewed
Published version
View/Open
Sestak (Locked)
URI
http://hdl.handle.net/11250/2596644
Date
2015
Metadata
Show full item record
Collections
  • Institutt for konstruksjonsteknikk [2414]
  • Publikasjoner fra CRIStin - NTNU [34929]
Original version
Physical Chemistry, Chemical Physics - PCCP. 2015, 17 (28), 18684-18690.   10.1039/c5cp02043c
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.
Publisher
Royal Society of Chemistry
Journal
Physical Chemistry, Chemical Physics - PCCP

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit
 

 

Browse

ArchiveCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsDocument TypesJournalsThis CollectionBy Issue DateAuthorsTitlesSubjectsDocument TypesJournals

My Account

Login

Statistics

View Usage Statistics

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit