Abstract
The structure of the ( 3 × 3 ) R30°- Au/Si(111) surface is investigated using first principles total energy calculations. Most models proposed by experiments have been tested. The lowest energy model is a conjugate honeycomb-chained-trimer (CHCT-1) configuration which consists of a top layer of trimers formed by Au atoms lying above a “missing top layer” Si(111) substrate with a honeycomb-chained-trimer structure for its first layer. The electronic charge densities from bands around the Fermi level give a good description of the images observed in STM experiments.
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