Phys. Rev. Lett. 78, 3669–3672 (1997)Proton-Induced Plasticity in Hydrogen ClustersReceived 23 December 1996; published in the issue dated 12 May 1997 The effect of protonation of pure hydrogen clusters is investigated at low temperature using a combination of path-integral simulations and first-principles electronic structure calculations. The added proton gets trapped as a very localized H3+ impurity in the cluster core, and is surrounded by stable shells of solvating H2 molecules. These clusters are frozen with respect to the translational degrees of freedom, while the H2 ligands undergo large-amplitude rotations. The classical approximation for the nuclei fails to account for this effect which is akin to plastic behavior in crystals. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.78.3669
DOI:
10.1103/PhysRevLett.78.3669
PACS:
36.40.Wa, 67.20.+k, 67.90.+z
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