2003 年 13 巻 3 号 p. 236-243
Iodanil (tetraiodo-p-benzoquinone) C6O2I4 and hexaiodbenzene C6I6 crystals are known as very rare aromatic monomolecular solids showing the pressure-induced metallisation. However, the metallisation mechanism and the relation with molecular decomposition have not been fully understood yet. Recently, I have tried to elucidate these problems by means of the constant-pressure first-principles calculations, and presented probable mechanisms on their metallisation and decomposition. In this article, I review the results of this study with some recent progress.