화학공학소재연구정보센터
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.340, 265-270, 2000
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 sodium-hydrogen-graphite ternary intercalation compound based on the first-principles calculation. As concerns the structure, it is suggested that intercalated 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.