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Carbon structures and defect planes in diamond at high pressure

Carbon structures and defect planes in diamond at high pressure 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 ( Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.135501 108 , 135501 ( 2012 ) ). However, we also found three more families with competitive enthalpies that contain ( 5 + 5 + 8 )-membered rings, s p 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Carbon structures and defect planes in diamond at high pressure

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Publisher
American Physical Society (APS)
Copyright
Copyright © 2013 The American Physical Society
ISSN
1550-235X
DOI
10.1103/PhysRevB.88.014102
Publisher site
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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 ( 5 + 7 )- or ( 4 + 8 )-membered rings and can therefore be placed in the families proposed by H. Niu ( Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.135501 108 , 135501 ( 2012 ) ). However, we also found three more families with competitive enthalpies that contain ( 5 + 5 + 8 )-membered rings, s p 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.

Journal

Physical Review B – American Physical Society (APS)

Published: Jul 1, 2013

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