Energetics of P–Si and P–P dimers on the Si 100/-2=1 surface

The Austin Model 1 AM1.semi-empirical numerical method combined with the geometry optimization procedure was used to study the energetics of P–Si and P–P dimers on the Si 100.-2=1 surface in a cluster approach. It has been found that the P–Si dimers are more preferable energetically. The energy profit depends on the cluster size and is about 0.8–0.9 eV for large clusters. q1999 Elsevier Science B.V. All rights reserved.