Atomistic Modeling of Gas Adsorption in Nanocarbons

Figure 23

(a) Two different views of optimized structures of t80Ti–4H₂; (b) PDOS at the Γ point; (c) 𝜎^∗ antibonding orbital of four H₂ complexes; (d)–(f) isosurface of the state just below 𝐸_F at three different values: at Ψ=0.08 Ti 𝑑-orbital is visible; at Ψ = 0.04 Ti–𝑑-orbital, two carbon 𝜋-orbitals, and 4H₂  𝜎^∗ antibonding are hybridized; At Ψ = 0.02 it emerges that the other four carbon atoms are also involved in the bonding. From [28]; copyright 2005 by the American Physical Society.

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