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

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.