Abstract
Abstract Theoretical studies by a systematic Green's function approach for the tunneling conductance for two typical examples of the Si(100) surface, and the benzene (C 6 H 6 ) molecule with W tip in the scanning tunneling microscopy (STM) are presented by the cluster model calculations in the linear combination of atomic orbital (LCAO) scheme with the norm-conserving pseudopotentials. It is found that the tunneling conductance is predominantly contributed by the dz 2 orbital protruding from the apex atom of the W cluster and the extending orbitals from the surface. The tip structure which has a state near the Fermi level with a large amplitude concentrated on such an orbital would be advantageous for a sharp STM image. For the case of Si(100) surface, an intense peak of the tunneling conductance is contributed by the bonding state of the dimer dangling bond, but not by the antibonding state. Two-dimensional contour map of the conductance reveals a very swelled π electron cloud for the case of benzene.
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