Routines for the synthesis of carbyne with more than 6000 atoms

Abstract

The superior electronic, optical and magnetic properties of the one-dimensional carbyne are of high technological relevance for the development of future optoelectronic and magnetoelectronic applications. However, the production of a monoatomic chain with more than 6000 carbon atoms is an enormous technological challenge. To predict the exact growth conditions and in particular the optimal chain length of a carbyne fibre in different molecular environments, we have developed a Monte Carlo model in which a finite-length carbyne with a size of 4000-15000 atoms is encapsulated by a carbon nanotube at finite temperature. Our simulation shows that the stability of the carbyne-nanotube is strongly influenced by the nature and porosity of the carbon nanotube, the external pressure, the temperature and the chain length. When the exact geometric structure of the carbon nanotube and the environmental parameters are provided as input, our simulation can predict the optimal length of the encapsulated carbyne. We have found four mechanisms of triggering chain breakage and have predicted the probable size of the carbyne fragments in excited states. Our work provides much needed input for optimising the carbyne length to produce carbon chains much longer than 6000 atoms at room temperature.