Theoretical study on structure and electronic state of sodium-hydrogen-graphite ternary intercalation compound

We have theoretically studied the structure and electronic state of the sod ium-hydrogen-graphite ternary intercalation compound based on the first-pri nciples calculation. As concerns the structure, it is suggested that interc alated hydrogen is in the H-2 molecular form. As for the electronic state, both the antibonding pi*-bands of graphite and 1s sigma* band of H-2 with a small dispersion form the metallic states.