Electronic properties, dynamical stability and mechanical properties of zeolite-templated carbon Schwarzites

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.