Calculation of surface energy and simulation of reconstruction for Si(111)3 x 3, 5 x 5, 7 x 7, and 9 x 9 DAS structure

The Modified Embedded Atom Method (MEAM) is applied to Si(lll) surfaces. Th e surface reconstruction is simulated for N X N DAS structures and surface energies are calculated to be 1571, 1530, 1524, and 1549 mJ/m(2) for N = 3, 5, 7, and 9, respectively. It is clearly shown that the 7 X 7 DAS structur e is most stable in these NXN DAS structures, and 5 X 5 is more stable than 9 X 9. These results correspond to our experimental knowledge. Ln principl e, (M)EAM is a good method to calculate bulk properties. This report sugges ts that the MEAM is a useful tool also for surface problems. (C) 1999 Elsev ier Science B.V. All rights reserved.