Structures of Si and Ge clusters under modified Stillinger-Weber potential

Abstract

Structural behaviors of silicon and germanium clusters under the recently proposed modified Stillinger-Weber (SW) potential have been studied by molecular dynamics method along with the conjugate-gradient optimization. Since the SW potentials have been derived from the properties of bulk materials, it gives relatively large discrepancy when the cluster number is small, e. g. n=3 and 4. When n>4, the ground-state structures under the modified SW potential are close to that from the first-principle calculation. The binding energies are also improved under the modified SW potential. These results may be attributed to the relative enhancement of the two-body term over the three-body term in the modified SW potential, which leads to structures with a preferential coordination number 4. Structural behaviors of germanium clusters are similar to those of silicon.