Abstract
AbstractCarbon is a surprising material in all respects. In this Review, we present results of metadynamics calculations for crystal structure prediction of novel carbon polymorphs with even and odd rings. So‐called superhard graphite results from cold‐compressing graphite. We review the results of molecular dynamics simulations on the graphite‐to‐diamond phase transition, that yields Oganov's M‐carbon. The latter, like some of the modifications predicted by metadynamics, features five‐ and seven‐membered odd rings. We identify the role of odd rings at times of phase nucleation, and we speculate on the preference for odd‐membered rings over even motifs in a context of nucleation and phase growth.
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