[Back]

J. Brandenburg, A. Zen, M. Fitzner, B. Ramberger, G. Kresse, T. Tsatsoulis, A. Grüneis, A. Michaelides, D. Alfè:
"Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods";
Journal of Physical Chemistry Letters, 10 (2019), 3; 358 - 368.

Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at the molecular level. Remarkably, even for the most fundamental system (a single water molecule interacting with graphene), there is no consensus on the nature of the interaction. We tackle this by performing an extensive set of complementary state-of-the-art computer simulations on some of the world´s largest supercomputers. From this effort a consensus on the water-graphene interaction strength has been obtained. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted previously. They also pave the way for more accurate and reliable studies of liquid water at carbon interfaces.

http://dx.doi.org/10.1021/acs.jpclett.8b03679