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.
@article{arxiv.1610.02204,
title = {Mapping atomic orbitals with the transmission electron microscope: Images of defective graphene predicted from first-principles theory},
author = {Lorenzo Pardini and Stefan Löffler and Giulio Biddau and Ralf Hambach and Ute Kaiser and Claudia Draxl and Peter Schattschneider},
journal= {arXiv preprint arXiv:1610.02204},
year = {2016}
}