The authors have examined seven reasonable asymmetrical dimer configurations for a Si(100) surface using the complete neglect of differential overlap method. In this work, all structures resulting from higher-order dimer reconstruction were named according to the Pauling & Herman terminology. Reconstructed 4 x 1 and 4 x 2 surfaces were found to be energetically more favourable, followed by (2 x 2)A and 2 x 1. The total energies per dimer of these four structures were reasonably close to each other and a disordered mixture of them might appear at the Si(100) surface. The results agree well with previous theoretical work as well as with experimental results. However, the 4 x 1 configuration cannot be confirmed as it had not been observed experimentally. The results on the amount of charge transfer to the dimer atoms and the dimer lengths for each configurations were also presented.

Surface Reconstruction on Si(100) Studied by the CNDO Method. C.K.Ong, B.C.Chan: Journal of Physics - Condensed Matter, 1989, 1[25], 3931-8