Author/Authors :
Ozaki، نويسنده , , T and Iwasa، نويسنده , , Y and Mitani، نويسنده , , T، نويسنده ,
Abstract :
Pressure-induced polymerization in crystalline C60 has been investigated theoretically within a semi-empirical quantum chemical method. The model calculations reveal that distortion of the C60 molecules plays an essential role in the pressure-induced polymerization. The drastic difference in experimental conditions for the polymerization and the depolymerization are reasonably explained from the model calculation.
