Discovery of superhard materials via CALYPSO methodology
Zhang Shuangshuang, He Julong, Zhao Zhisheng, Yu Dongli, Tian Yongjun
       

Predicted crystal structures of superhard sp3-hybridized carbon allotropes. Both structures in (a) and (b) consist of (4+6+8)-membered rings,[30,72] and the carbon structure in (c) consists of (5+6+7)-membered rings.[29] These structures were viewed as solutions to the experimentally mysterious cold-compressed graphite or carbon nanotubes.[25,47,48] The carbon structures in (d) and (e) contain the unique C60 and C32 cages, respectively.[73,74] Notably, the predicted fcc-C32 (e) has the same structure with recently synthesized LaH10 possessing Tc near room temperature at high pressure.[7577] (f) A type of microporous carbon form.[78]