Jump to main content
Jump to site search

Issue 18, 2013

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

Author affiliations

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)

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements