Clathrates are superhard cagelike structures with sp(3) bonding that have been up to now synthesized for silicon. There is however some evidence of a carbon based counterpart in meteorites. If realized, carbon clathrates could on the one hand provide a material harder than diamond and on the other hand offer the possibility for selective doping and superconducting properties by intercalation. In this chapter all these aspects are thoroughly discussed by means of ab initio calculations based on density functional theory.
Blase, X., Benedek, G., Bernasconi, M. (2010). Structural, Mechanical and Superconducting Properties of Clathrates. In L. Colombo, A.L. Fasolino (a cura di), Computer-Based Modeling of Novel Carbon Systems and Their Properties: Beyond Nanotubes (pp. 171-206). Dordrecht New York Heidelberg London : Springer Science + Business Media B.V. [10.1007/978-1-4020-9718-8_6].
Structural, Mechanical and Superconducting Properties of Clathrates
BENEDEK, GIORGIO;BERNASCONI, MARCO
2010
Abstract
Clathrates are superhard cagelike structures with sp(3) bonding that have been up to now synthesized for silicon. There is however some evidence of a carbon based counterpart in meteorites. If realized, carbon clathrates could on the one hand provide a material harder than diamond and on the other hand offer the possibility for selective doping and superconducting properties by intercalation. In this chapter all these aspects are thoroughly discussed by means of ab initio calculations based on density functional theory.
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