The Icosahedral (H${}_2{)}_{13}$ Supermolecule

Abstract

We investigate a range of possible materials containing the supermolecular form of hydrogen comprising 13 hydrogen molecules arranged in an icosahedral arrangement. This supermolecule consists of freely rotating 12 hydrogen molecules in an icosahedral arrangement, enclosing another freely rotating molecule. To date, this supermolecule has only been observed in a compound with Iodane (HI). The extremely high hydrogen content suggests possible application in hydrogen storage so we examine the possibility of supermolecule formation at ambient pressures. We show that ab initio molecular dynamics calculations give a good description of the known properties of the HI(H2)13 material, and make predictions of the existence of related compounds Xe(H2)1, HBr(H2)13 and HCl(H2)13, including a symmetry-breaking phase transition at low temperature. The icosahedral (H2)13 supermolecule, remains stable in all these compounds. This suggests (H2)13 is a widespread feature in hydrogen compounds, and that appropriately-sized cavities could hold hydrogen supermolecules even at low pressure. The structure of the supermolecule network is shown to be independent of the compound at equivalent density.

References in corpus (23)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
• CALYPSO: a method for crystal structure prediction
• Conventional superconductivity at 203 K at high pressures
• Ab initio Random Structure Searching
• High-pressure phases of silane
• Crystal Structure of 200 K-Superconducting Phase of Sulfur Hydride System
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
• A quantum fluid of metallic hydrogen suggested by first-principles calculations
• Benchmark of Exchange-Correlation Functionals for High Pressure Hydrogen using Quantum Monte Carlo
• Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides
• Quasi-molecular and atomic phases of dense solid hydrogen
• Fate of density functional theory in high-pressure solid hydrogen
• Room-Temperature Structures of Solid Hydrogen at High Pressures
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• A simple thermodynamic model for the hydrogen phase diagram
• Theory of high pressure hydrogen, made simple
• Appraisal of the realistic accuracy of Molecular dynamics of high pressure hydrogen
• Lattice-switch Monte Carlo for binary hard-sphere crystals
• Efficacious calculation of Raman spectra in high pressure hydrogen
• High Temperature Raman analysis of Hydrogen Phase IV from Molecular Dynamics