Energetics of PSi and PP dimers on the Si ( 100 )-2 X I surface

Thc A!!ilin Model I (eMl) semi-empirical numerical method combined with the geometry optimization procedure was used to srud!' the energetics of P-Si and P-P dimers on the Si(100)-2 X I surface in a cluster approach. It has been found rhrr thc P-Si dimers are more preferable energetically. The energy profit depends on the cluster size and is about 0.8-0.9 eV fc large clusters. O 1999 Elsevier Science B.V. All rights reserved