Carbon structures and defect planes in diamond at high pressure

Botti, Silvana and Amsler, Maximilian and Flores-Livas, Jose A. and Ceria, Paul and Goedecker, Stefan and Marques, Miguel A. L.. (2013) Carbon structures and defect planes in diamond at high pressure. Physical review B: Condensed matter and materials physics, 88 (1). 014102.

Full text not available from this repository.

Official URL: https://edoc.unibas.ch/76335/

Downloads: Statistics Overview


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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:22 Apr 2020 08:11
Deposited On:22 Apr 2020 08:11

Repository Staff Only: item control page