FIRST PRINCIPLES CALCULATIONS OF SI(211) SURFACE RECONSTRUCTIONS

Total energy calculations are performed on ideal and reconstructed sur faces of silicon (211). Specifically, the surface energies of 2 x 1 an d rebonded 1 x 1 reconstructions are reported. Our calculations predic t the 1 x 1 reconstruction to be more stable. While bond stretching an d bending energies an less in the 2 x 1 reconstruction, the density of dangling bonds is greater and hence so also is the surface energy.