Abstract
Hydrogen dynamics in complex hydrides comprise long-range translational diffusion as well as localized motions like vibrations, librations, or rotations. All different motions are characterized by their specific length scale and time scales. Here we present a combined experimental and theoretical study on the rotational diffusion of the (BH4)− ions in crystalline NaBH4. The motion is thermally activated and characterized by an activation energy of 117 meV and a prefactor of 11 fs. Thereby the motion is dominated by 90° reorientations of the (BH4)− ion around the 4-fold symmetry axis of the cubic crystal. The experimental results are discussed on the basis of DFT calculations, revealing the potential energy landscape of a (BH4)− subunit in the crystalline matrix.
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