Volleyballene

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Volleyballene is a theoretical hollow molecule made from carbon and transition metals, named after fullerenes. Its metal atoms are part of the framework, not on the surface, which helps prevent clustering and creates sites to bind hydrogen. It was predicted in 2016 by Jing Wang and colleagues. A follow-up density functional theory study supported the proposed structure and suggested infrared, Raman, and UV spectra to help detect it experimentally. The compound has the formula C60Sc20 and is described as a Sc8 core with 12 more scandium atoms, connected to six C10 units on each face. It has a large HOMO-LUMO gap of about 1.47 eV, indicating electronic stability. Hydrogenation could give C60Sc20H70, with an adsorption energy around -0.11 eV per H2, and adsorption-desorption could occur at room temperature. This makes volleyballene a potential material for storing hydrogen at ambient conditions.