Calculation of surface energy and simulation of reconstruction for Si 111/3=3, 5=5, 7=7, and 9=9 DAS structure

The Modified Embedded Atom Method MEAM.is applied to Si 111.surfaces. The surface reconstruction is simulated for N=N DAS structures and surface energies are calculated to be 1571, 1530, 1524, and 1549 mJrm2 for Ns3, 5, 7, and 9, respectively. It is clearly shown that the 7=7 DAS structure is most stable in these N=N DAS structures, and 5=5 is more stable than 9=9. These results correspond to our experimental knowledge. In principle, M.EAM is a good method to calculate bulk properties. This report suggests that the MEAM is a useful tool also for surface problems. q1999 Elsevier Science B.V. All rights reserved