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Keywords:

  • electronic transport;
  • molecular electronics;
  • reduced density matrix;
  • scanning tunneling microscopy

We present an STM theory based on the reduced density matrix (RDM) formalism which is able to describe transport properties of an STM junction for inline image-conjugated molecules on thin insulating films. It combines a very popular derivation of STM tunneling matrix elements ([1]), based on Bardeen's tunneling formalism ([2]), with a generalized master equation approach for interacting molecular systems. We show that this method allows the efficient implementation of different tip symmetries in STM simulations. With the example of hydrogen phthalocyanine (H2 Pc), we study the influence of s- and p-wave tip symmetries on the constant-height current maps of inline image-conjugated molecules. pssb201350002-gra-0001

Constant-height STM images evaluated at the cationic resonance of H2 Pc. Left image computed by using an s-wave tip and right image for a linear combination of px and py states.