Nanocomposites and nanomaterials

Stability and lifetime of carbyne chains in nanotubes

Timoshevskii Andrey1, Kotrechko Sergiy1,2,3, Kolyvoshko Eugene1, Stetsenko Nataliya1 

1 G.V. Kurdyumov Institute for Metal Physics, National Academy of Sciences of Ukraine, 36, Academician Vernadsky Blvd., Kyiv-03680, Ukraine.
E-mail: atimoshevskii@gmail.com

2 National Technical University of Ukraine “Igor Sikorsky Kyiv Polytechnic Institute” 37, Peremohy Ave. UA-03056 Kyiv, Ukraine

3 Taras Shevchenko Kyiv National University, 60, Volodymyrska Str., Kyiv-01601, Ukraine.

   Carbyne chains are rather unique research objects, but authors of [1,2] have managed to study their atomic structure, strength as well as the lifetime of carbyne-graphene nanoelements  (CGNs) under thermomechanical loading by ab-initio modelling method. The study have shown that CGNs could be used for straintronic devices. Also, technology of the long carbyne chains production within the graphene nanotubes "cases" was recently developed. Thus, problem of stability and lifetime of carbyne chains in nanotubes at wide temperatures and stretching deformation is topical. To analyze atomic structure of graphene nanotube with a carbyne chain, the calculations were performed using the VASP [3] package]. Accuracy of the total energy calculation is 1meV/atom and 0.02 eV/Å for the structural optimization calculations. The lifetime of nanotube was estimated under the conditions of thermo-mechanical loading within the fluctuation model [2]. It has been ascertained that the lifetime of nanotube with a chain is governed by the waiting time for breaking the contact bond between the chain and the top of nanotube. It is the atomic structure of this connection that determines its strength and, ultimately, its lifetime. The strongest chain "fastenings" to nanotube are found. Within suggested fluctuation model, it is shown that the found “fastenings” provide sufficient lifetime for practical use of nanotubes with carbyne chains.

1.	Timoshevskii A., Kotrechko S., Matviychuk Yu. Atomic structure and mechanical properties of carbyne. // Phys. Rev. B 2015, 91: 45434- 10. 
2.	Kotrechko S., Timoshevskii A.N., Kolyvoshko E.V., Matviychuk Yu.V., Stetsenko N.N. Thermomechanical stability of carbyne- based nanodevice. // Nanoscale Research Letters 2017, 12:327 p.1-8.
3.	G.Kresse, J.Furthmüller, Efficient iterative schemes for ab-initio  total energy calculations using a plane-wave basis set//Phys.Rev.B54, 11169, 1996