Semi-infinite Surface Green's Function and Effective Electronic Hamiltonian for an Adsorbed Molecule

摘要

In quantum chemistry calculations, the electronic structures of solid surfaces have been investigated using a slab model. In a slab model, the system which actually consists of atomic layers stacked semi-infinitely in one direction are modeled as one stacked with several atomic layers. However, the electronic structures of solid surface using a slab model sometimes depend on the number of atomic layers employed in the model. Therefore, the theory which can describe the semi-infinite solid surface is desirable. We obtain an analytical solution of the semi-infinite surface Green's functions in non-orthogonal basis referring to the work by A. Umerski who derived it in orthogonal basis1. Furthermore, using the analytical solution, we derive an effective electronic Hamiltonian of an adsorbed molecule interacting with the surface consisting of semi-infinitely stacked atomic layers in one direction.