The modified embedded atom method was applied to Si(111) surfaces. Surface reconstruction was simulated for n x n dimer–adatom–stacking-fault structures, and surface energies were calculated to be 1571, 1530, 1524 and 1549mJ/m2 for n = 3, 5, 7 and 9, respectively. It was clearly shown that the 7 x 7 dimer–adatom–stacking-fault structure was most stable in these n x n dimer–adatom–stacking-fault structures, and that 5 x 5 was more stable than 9 x 9. These results corresponded with experimental results.

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. K.Takahashi, C.Nara, T.Yamagishi, T.Onzawa: Applied Surface Science, 1999, 151[3-4], 299-301