A full-potential linear-muffin-tin-orbital molecular-dynamics study on the distorted cage structures of Si60 and Ge60 clusters

Using a full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have performed calculations on the structures and the binding energies of Si-60 and Ge-60 clusters. The results calculated suggest that the stable structures for Si-60 and Ge-60 clusters are both distorted truncated icosahedral with Th symmetry. Their fullerene cage structures remain, but they look like puckered balls. Four distinct Si-Si bond lengths in Si-60, three distinct Ge-Ge bond lengths in Ge-60, and lower T-h symmetry make the two structures different from that with I-h symmetry and two C-C bond lengths in C-60.