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Mapping Atomic Orbitals with the Transmission Electron Microscope: Images of Defective Graphene Predicted from First-Principles Theory

Lorenzo Pardini, Stefan Löffler, Giulio Biddau, Ralf Hambach, Ute Kaiser, Claudia Draxl, and Peter Schattschneider
Phys. Rev. Lett. 117, 036801 – Published 14 July 2016
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Abstract

Transmission electron microscopy has been a promising candidate for mapping atomic orbitals for a long time. Here, we explore its capabilities by a first-principles approach. For the example of defected graphene, exhibiting either an isolated vacancy or a substitutional nitrogen atom, we show that three different kinds of images are to be expected, depending on the orbital character. To judge the feasibility of visualizing orbitals in a real microscope, the effect of the optics’ aberrations is simulated. We demonstrate that, by making use of energy filtering, it should indeed be possible to map atomic orbitals in a state-of-the-art transmission electron microscope.

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  • Received 26 May 2015

DOI:https://doi.org/10.1103/PhysRevLett.117.036801

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

© 2016 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
Defects
  1. Physical Systems
Graphene
  1. Techniques
First-principles calculationsTransmission electron microscopy
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Lorenzo Pardini1, Stefan Löffler2,3,4, Giulio Biddau1, Ralf Hambach5,6, Ute Kaiser5, Claudia Draxl1,7, and Peter Schattschneider2,3

  • 1Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany
  • 2Institute of Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria
  • 3University Service Centre for Transmission Electron Microscopy, Vienna University of Technology, A-1040 Vienna, Austria
  • 4Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario L8S 4L8, Canada
  • 5Electron Microscopy Group of Materials Science, University of Ulm, 89081 Ulm, Germany
  • 6Fraunhofer Institute for Applied Optics and precision engineering IOF, 07749 Jena, Germany
  • 7European Theoretical Spectroscopy Facility (ETSF)

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Issue

Vol. 117, Iss. 3 — 15 July 2016

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