Fig. 3: MD simulation and dynamic HRTEM image simulation approach.
From: Atomically resolved TEM imaging of covalently functionalised graphene
a Graphical representation of the setup used in the MD simulations. A dodecyl chain is attached to a graphene sheet and can move due to thermal vibrations. b 2D histogram of the probability distribution of the dodecyl carbon atoms above the graphene sheet, extracted from a 50 ns MD simulation. c Two MD snapshots after 0 and 10 ns and corresponding image simulations at −5 nm and −17 nm defocus. Averaging over the entire trajectory leads to a much smaller footprint of the molecule (bottom row). d–f Experimental images and corresponding simulated images for different defocus values show a good agreement.
