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Mapping atomic orbitals with the transmission electron microscope

Images of defective graphene predicted from first-principles theory
: Pardini, L.; Löffler, S.; Biddau, G.; Hambach, R.; Kaiser, U.; Draxl, C.; Schattschneider, P.


Physical review letters 117 (2016), Nr.3, Art. 036801
ISSN: 0031-9007
ISSN: 1079-7114
Fraunhofer IOF ()

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.