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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Abstract
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 |
| ISSN: | 1434-6028 |
| Note: | Publication type according to Uni Basel Research Database: Journal article |
| Identification Number: | |
| Last Modified: | 22 Apr 2020 12:21 |
| Deposited On: | 22 Apr 2020 12:21 |
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