A full-potential linear-muffin-tin-orbital molecular-dynamics study on the distorted cage structures of Si<sub>60</sub> and Ge<sub>60</sub> clusters
Bao-xing Li; Ming Jiang; Pei-lin Cao
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-11-01
Аннотация:
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<sub>60</sub> and Ge<sub>60</sub> clusters. The results calculated suggest that the stable structures for Si<sub>60</sub> and Ge<sub>60</sub> clusters are both distorted truncated icosahedra, with T<sub>h</sub> symmetry. Their fullerene cage structures remain, but they look like puckered balls. Four distinct Si-Si bond lengths in Si<sub>60</sub>, three distinct Ge-Ge bond lengths in Ge<sub>60</sub>, and lower T<sub>h</sub> symmetry make the two structures different from that with I<sub>h</sub> symmetry and two C-C bond lengths in C<sub>60</sub>.
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