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A novel type of hydrogen‐storage materials C10H16–m–(RTi‐nH2)m (m = 1–4, n = 1–5, R = C5H4, C6H5) was theoretically designed by grafting the organometallic complexes C5H5Ti and C6H6Ti onto the adamantane C10H16. The calculated binding energies of the organometallic complexes reveal that the grafting processes are exothermic and energetically favorable. Through this grafted pattern, the organometallic...
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