5 years ago

Atom- and Ion-Centered Icosahedral Shaped Subnanometer-Sized Clusters of Molecular Hydrogen

Atom- and Ion-Centered Icosahedral Shaped Subnanometer-Sized Clusters of Molecular Hydrogen
Meenakshi Joshi, Tapan K. Ghanty, Ayan Ghosh
The recently observed “new form of condensed hydrogen” has motivated us to investigate the structures of H@H24, H@H64, and H@H88 clusters and to explore their stability by using dispersion-corrected density functional theory. Stability of these clusters has been explained with the help of high values of the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap and geometrically closed shell of 12, 32, and 44 hydrogen molecules around the central hydride ion, which in turn form electronically closed shell systems. The H@H24 cluster has been observed as the most stable cluster followed by H@H64 and H@H88. Apart from the hydride-centered clusters, we have also predicted various other metal and nonmetal atom- and ion-centered new clusters with large HOMO–LUMO gap and high binding energy. The structures and stability of some of the smaller clusters have been investigated by using MP2 and CCSD(T) methods as well, and the MP2-calculated binding energies are found to be very close to the corresponding CCSD(T) computed values. Calculated results indicate that both electronic shell closing and geometric shell closing are equally important in explaining the structure and stability of these systems. It has been shown that the binding energy of icosahedral H24 to an ionic core is heavily dependent on the encapsulated central ion.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b02877

DOI: 10.1021/acs.jpcc.7b02877

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