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Structures and stabilities of H2 adsorption to CuRg (Rg = He-Kr) cation I and II series are performed at CCSD(T) theoretical level with extended basis sets. “T-shaped” structures of H2 adsorptions to Cu or Rg atoms with different dissociation energies can be found (H2-CuRgQ or H2-RgCuQ). Further calculations confirm the adsorptions of two H2 ligands (H2-CuKrQ-H2). The Rg = Kr series show enhanced...
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