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Issue 18, 2013
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Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)

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Abstract

We present a modification of the standard electron transport methodology based on the (non-equilibrium) Green's function formalism to efficiently simulate STM-images. The novel feature of this method is that it employs an effective embedding technique that allows us to extrapolate properties of metal substrates with adsorbed molecules from quantum-chemical cluster calculations. To illustrate the potential of this approach, we present an application to STM-images of C58-dimers immobilized on Au(111)-surfaces that is motivated by recent experiments.

Graphical abstract: Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)

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Article information


Submitted
30 Nov 2012
Accepted
13 Feb 2013
First published
14 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 6684-6690
Article type
Paper

Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)

J. Wilhelm, M. Walz, M. Stendel, A. Bagrets and F. Evers, Phys. Chem. Chem. Phys., 2013, 15, 6684
DOI: 10.1039/C3CP44286A

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