Regular chemisorption of hydrogen on graphite in the CO--NDO approximation. II

The crystalline orbital--NDO method is applied to study regular chemisorption of atomic hydrogen on a graphite monolayer, in the 1:1 hydrogen--carbon atomic ratio. Relaxation of the adsorbent is taken into account. The energy band structure shows that the phase produced by chemisorption is an insulator. Population analysis and mapping of the electron density in real space reveals a direct bond established between each hydrogen atom and the underlying carbon atom. This picture is confirmed when examining the total and projected densities of states