Density Function Theory Predicted Carbon Allotropes: Recent Developments

The most recent data on experimentally undiscovered carbon allotropes, predicted by the Density Function Theory (DFT), are reviewed. Classic carbon allotropes, graphenes, carbon nanotubes, fullerenes and their hybrids are being studied using DFT and related methods, resulting a host of potentially existing forms based on 5-, 6-, 7-member cycles and their distinct combinations. Also known are cyclocarbons and large carbon clusters, nanobelts and nanoribbons, liquid, metallic, semiconductive and superhard carbons, which could exist under high or low pressures. These carbon allotropes can contain C atoms in the same hybridization state or be as their mixture, for example sp(2)+sp(3). For several carbon allotropes, possible synthesis methods, properties and applications are proposed.

Automated summary

This article reviews the latest data on experimentally undiscovered carbon allotropes predicted by Density Function Theory (DFT). Classic carbon allotropes such as graphene, carbon nanotubes, fullerenes, and their hybrids have been studied using DFT and related methods, resulting in a wide range of potentially existing forms based on 5, 6, 7-member cycles and their combinations. Various carbon allotropes including cyclocarbons, large carbon clusters, nanobelts, nanoribbons, liquid, metallic, semiconductive, and superhard carbons are known to exist under high or low pressures. These carbon allotropes can contain carbon atoms in the same hybridization state or as mixtures, for example sp(2)+sp(3). Possible synthesis methods, properties, and applications are proposed for several carbon allotropes.