ELFT HÍRADÓ

[tcsaba <tcsaba AT eik.bme.hu>]

                 M E G H Í V Ó - I N V I T A T I O N

    Seminar Series of the Department of Theoretical Physics at the
           Budapest University of Technology and Economics

                          István László
             (Department of Theoretical Physics,
       Budapest University of Technology and Economics)


           Molecular dynamics simulation of carbon structures
                 inside small diameter carbon nanotubes


Motivated by recent experimental results of hydrocarbon formation in 
small diameter carbon nanotubes filled with ferrocene molecules, we 
performed molecular dynamics simulations with a DFT-adjusted 
tight-binding method. We increased the number of carbon atoms from 60 to 
150 by inserting carbon pentagon rings into a (14,0) nanotube. We found 
[ 1] that the structures formed during the simulation depend on the 
temperature as well as on the density of the carbon atoms. At lower 
temperatures, we obtained graphene ribbons and at higher temperatures 
fullerenes or nanotubes were formed. For large enough density of the 
carbon atoms, the formation of nanotube like structure was preferred at 
both low and high temperatures.

Reference:
[1] István László, Bálint Gyimesi, János Koltai and Jenő Kürti, Physica 
Status Solidi B 2017, 1700206, DOI: 10.1002/pssb.201700206


Időpont: 2017. október 13. péntek, 10:15
Helyszín: BME Fizikai Intézet, Elméleti Fizika Tanszék,
Budafoki út 8. F-épület, III lépcsőház, szemináriumi szoba