Computational Screening and Stabilization of Boron-Substituted Type-I and Type-II Carbon Clathrates
Tiange Bi,
Bryce T. Eggers,
R. E. Cohen
et al.
Abstract:Boron substitution represents a promising approach to stabilize carbon clathrate structures, but no thermodynamically stable substitution schemes have been identified for frameworks other than the type-VII (sodalite) structure type. To investigate the possibility for additional tetrahedral carbon-based clathrate networks, more than 5000 unique boron decoration schemes were investigated computationally for type-I and type-II carbon clathrates with a range of guest elements including Li, Na, K, Rb, Cs, Mg, Ca, S… Show more
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