标题： 二十面体（H$_2)_{13}$超分子） 显示英文标题

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

摘要： 我们研究了一种包含氢的超分子形式的材料，该形式由13个氢分子以二十面体排列组成。 这种超分子由在二十面体排列中自由旋转的12个氢分子组成，包围着另一个自由旋转的分子。 到目前为止，这种超分子仅在与碘烷（HI）的化合物中被观察到。 极高的氢含量表明可能在氢储存中有应用，因此我们检查了在常压下形成超分子的可能性。 我们证明从头算分子动力学计算能够很好地描述HI(H2)13材料已知的性质，并预测了相关化合物Xe(H2)1、HBr(H2)13和HCl(H2)13的存在，包括在低温下的对称性破缺相变。 二十面体(H2)13超分子在所有这些化合物中都保持稳定。 这表明(H2)13是氢化合物中的普遍特征，适当大小的空腔甚至在低压下也可以容纳氢超分子。 超分子网络的结构被证明在等密度下与化合物无关。 显示英文摘要

摘要： 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.