Theoretical investigation of the Au/Si(111)-(5 x 2) surface structure

The atomic structure of the Au/Si(1 1 1)-(5 x 2) surface has been studied by density-functional theory calculations. Two structure models, proposed experimentally by Marks et al. and Hasegawa et al., have been examined on an equal ground. In our total-energy calculations, both models are found to be locally stable and energetically comparable. In our electronic-structure analyses, however, both models fail to reproduce the key features of angle-resolved photo-emission spectra and scanning-tunneling-microscopy images, indicating that the considered models need to be modified. Suggestions for the modification are given based on the present calculations. (C) 2003 Elsevier Science B.V. All rights reserved.