3 years ago

Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases

Out-of-Oblivion Cage Molecules and Their Porous Crystalline Phases
Raúl Pérez Soto, Marco Bernabei, Ismael Gomez Garcia, Maciej Haranczyk
Crystal structure prediction for six cage molecules, which are identified by a tailor-made screening approach, suggests that these molecules can form stable low-energy porous crystalline phases. One of the identified lowest energy phases exhibit zeolite-range porosity with pore diameters of ca. 8 Å and internal surface area of 1070 m2/g.

Publisher URL: http://dx.doi.org/10.1021/acs.cgd.7b01095

DOI: 10.1021/acs.cgd.7b01095

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