We present a first-principles study to elucidate the nature of the bonding,
stability, energetics, and dynamics of individual X8H8 molecules (X = C, S
i, Ge). The results obtained from both "local basis" and "pseudopotential"
ab initio methods are in good agreement with the experimental data that exi
sts for cubane (C8H8). The trends among these molecules are reminiscent of
those prevailing in the bulk solids of C, Si, and Ge. High-temperature dyna
mics and fragmentation of X8H8 were studied by the quantum molecular dynami
cs method which shows that at high temperatures cubane is transformed to th
e 8-fold ring structure of cyclooctotetraene.