Combining High-resolution Scanning Tunnelling Microscopy and First-principles Simulations to Identify Halogen Bonding


This one took about two years! A collaborative work led by the Costantini Group, where we used a combination of (very) fancy STM techniques and some density functional theory calculations to elucidate the emergence of halogen bonding in self-assembled monolayers. That’s right, for once we took electrons into account – very refreshing to get back to CP2K. Also, obligatory kudos to Ondřej Krejčí & Co., who have implemented a very useful code for simulating STM images via DFT simulations. Have a look at our paper online or grab a .pdf. See it highlighted on the Nature website here!