Scanning tunneling microscopy theory for an adsorbate: Application to adenine adsorbed on a graphite surface

Abstract

An expression is obtained for the current in scanning tunneling microscopy (STM) for a single adsorbate molecule. For this purpose the ‘‘Newns–Anderson’’ treatment (a ‘‘discrete state in a continuum’’ treatment) is used to obtain wave functions and other properties of the adsorbate/substrate system. The current is expressed in terms of the adsorbate–tip matrix elements, and an effective local density of states of the adsorbate/substrate system, at the adsorbate. As an example, the treatment is applied to the STM image of adenine adsorbed on a graphite surface, and the results are compared with experiment. The dependence of the image on the position of adenine with respect to the underlying graphite is considered. A discussion is given of the type of experimental STM data needed for suitable comparison of theory and experiment. In an analysis of the calculations, the role of each atom, its neighbors, next nearest neighbors, etc., in an adsorbed molecule is considered. The need for using in the present calculation more orbitals than only the HOMO and the LUMO of the adsorbate is also noted.