内包フラーレン
In late years moved endohedral fullerene encapsuled into the hydrogen gas H2@C60 within the technique of a molecular surgery by Komatsu et al.. Although the position of the hydrogen molecule is measured and determined to be the center of the fullerene C60 cage by SPring-8, that data are poor in reliability. Therefore we predict the position of the hydrogen gas molecule and clarified an interlayer band in fullerene by calculating the electronic states and examining an effective electronic charge of hydrogen encapsuled fullerene with DV-Xα molecular orbital calculations. The interlayer band can be expected to be located at around the inner and the out from the surface of the C60 cage having the sp2 hybridized orbitals as well as those found in the interlayer band in the graphite. Comparing of the electronic structures by means of between SCCS and SCFS methods have also been discussed.
