Electronic properties, dynamical stability and mechanical properties of zeolite-templated carbon Schwarzites
Abstract
Periodic crystalline carbon structures, with negative Gaussian curvature, have been recently obtained theoretically by the simulated impregnation of microporous zeolite templates in an attempt to address the nature of porous carbon materials obtained by this method in the lab. While encouraging, more work needs to be done to make the connection between the structures obtained by theory and those which have been synthesized. Here, we report the results of first principles and classical molecular dynamics simulations on the electronic and mechanical properties of the theoretically proposed structures that are identified as Schwarzites and potentially synthesizable. Through a comparison of electron and phonon density of states, we confirm that these structures are dynamically stable, graphitic in nature and can be regarded as semimetals. Their mechanical properties including the bulk moduli and the universal anisotropy indices are calculated. Our results serve to guide and supplement experimental work on zeolite-templated carbon Schwarzites.
We are grateful to the National Science Foundation (EFRI-1433311).- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2019
- Bibcode:
- 2019APS..MART70239S