User:Tlahuicef

Volleyballene

The name volleyballene, is a reference to fullerenes and it holds for a new type of 3D hollow molecules comprised of carbon, and transition metals. Its main feature is that metal atoms are part of the framework and they are not deposited on the surface of the molecule. The incorporation of the metal atoms avoids their clustering and confers to volleyballene with sites to attach hydrogen mainly. The history of volleyballenes dates from its first prediction in 2016 by Jing Wang et al. [1]. A further study based on Density functional Theory (DFT) carried out by Tlahuice-Flores in the same year supports the prediction and provides with Infrared, Raman and UV spectra of the structure for its experimental detection [2].The structure is described as one Sc8 cluster holding 12 Sc atoms linked to six C10 units on each face. The chemical formula C60Sc20 is close related to C80 fullerene and it has a large HOMO-LUMO gap of 1.47 eV. Further hydrogenation of volleyballene reported a 70-H structure [3] with an adsorption energy of circa -0.11 eV/H2. Moreover, it is expected that the adsorption-desorption reaction can be reached at ambient temperature. Potential use of volleyballenes is hydrogen storage even at ambient conditions.

[1] Jin Wang et al. Nanoscale, 2016,8, 11441-11444https://pubs.rsc.org/en/Content/ArticleLanding/2016/NR/C5NR07784B#!divAbstract [2] A. Tlahuice-Flores. Phys. Chem. Chem. Phys., 2016,18, 12434-12437.https://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp01206j/unauth#!divAbstract [3] A. Tlahuice-Flores. J. Phys. Chem. C, 2018, 122 (26), pp 14971–14978https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.8b03067