152489.fig.0023a
(a)
152489.fig.0023b
(b)
152489.fig.0023c
(c)
152489.fig.0023d
(d)
152489.fig.0023e
(e)
152489.fig.0023f
(f)
Figure 23: (a) Two different views of optimized structures of t80Ti–4H2; (b) PDOS at the point; (c) antibonding orbital of four H2 complexes; (d)–(f) isosurface of the state just below at three different values: at Ti -orbital is visible; at = 0.04 Ti– -orbital, two carbon -orbitals, and 4H2   antibonding are hybridized; At = 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.