期刊
PHYSICAL REVIEW B
卷 88, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.014102
关键词
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资金
- Swiss National Science Foundation
- French ANR [ANR-08-CEXC8-008-01]
- Swiss National Supercomputing Center (CSCS) in Lugano
- GENCI in France [x2011096017]
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 (5 + 7)- or (4 + 8)-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 (5 + 5 + 8)-membered rings, sp(2) motives, or buckled hexagons. These structures are likely to play an important role in dislocation planes and structural defects of diamond and hexagonal diamond.
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