Modeling of stability and phase transformations in quasi-zero dimensional nanocarbon systems

Abstract

The transformation of nanodiamonds into carbon-onions (and vice versa) has been observed experimentally and has been modelled computationally at various levels of sophistication. Also, several analytical theories have been derived (by a number of research groups) to describe the size, temperature and pressure dependence of this phase transition. However, in most cases a pure carbononion or nanodiamond is not the final product. More often than not an intermediary is formed, known as a bucky-diamond, with a diamond-like core encased in an onion-like shell. This has prompted a number of studies investigating the relative stability of nanodiamonds, bucky-diamonds, carbononions and fullerenes, in various size regimes. Presented here is a review outlining results of numerous computational and theoretical studies examining the phase stability of carbon nanoparticles, to clarify the complicated relationship between fullerenic and diamond structures at the nanoscale. Show more