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 con-jugate-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.
Received: 08 August 1992
Accepted manuscript online:
PACS:
61.46.Bc
(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
WANG JIAN (王坚), ZI JIAN (资剑), ZHANG KAI-MING (张开明), XIE XI-DE (谢希德) STRUCTURES OF Si AND Ge CLUSTERS UNDER MODIFIED STILLINGER-WEBER POTENTIAL 1993 Acta Physica Sinica (Overseas Edition) 2 423
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