Prediction of a novel monoclinic carbon allotrope

Amsler, Maximilian and Flores-Livas, Jose A. and Marques, Miguel A. L. and Botti, Silvana and Goedecker, Stefan. (2013) Prediction of a novel monoclinic carbon allotrope. The European physical journal. B, Condensed matter, 86 (9). p. 383.

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Official URL: https://edoc.unibas.ch/76334/

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A novel allotrope of carbon with P2/m symmetry was identified during an ab initio minima-hopping structural search which we call M10-carbon. This structure is predicted to be more stable than graphite at pressures above 14.4 GPa and consists purely of sp(3) bonds. It has a high bulk modulus and is almost as hard as diamond. A comparison of the simulated X-ray diffraction pattern shows a good agreement with experimental results from cold compressed graphite.
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:EDP Sciences
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:21
Deposited On:22 Apr 2020 12:21

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