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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 3: Crystal Structure, Defects, Real Structure and Microstructure in Materials

KFM 3.2: Talk

Monday, March 12, 2018, 09:50–10:10, E 124

Stability of carbon clathrates: a theoretical investigation — •Conrad Steigemann and Miguel Marques — Martin-Luther-Universität Halle- Wittenberg

Due to their structure, clathrates naturally offer a good possibility to be doped by a variety of atoms to change the properties of the scaffold element drastically. Besides germanium and silicon showing clathrate structures, no stable clathrates of carbon could be found yet. Studies [Zeng et al. 2015] suggest a substitution of single carbon atoms with boron to stabilise the structure.

In this contribution, we perform extensive calculations of the energy landscape of carbon clathrates in order to understand if these can indeed be synthesized. This will be done by using a combination of high-throughput density-functional theory and global structural prediction methods.