Abstract
We performed a systematic structural search of high-pressure carbon allotropes for unit cells containing from 6 to 24 atoms using the minima hopping method. We discovered a series of new structures that are consistently lower in enthalpy than the ones previously reported. Most of these include ()- or ()-membered rings and can therefore be placed in the families proposed by H. Niu et al. [Phys. Rev. Lett. 108, 135501 (2012)]. However, we also found three more families with competitive enthalpies that contain ()-membered rings, motives, or buckled hexagons. These structures are likely to play an important role in dislocation planes and structural defects of diamond and hexagonal diamond.
- Received 26 October 2012
DOI:https://doi.org/10.1103/PhysRevB.88.014102
©2013 American Physical Society