Density Functional Theory for Hard Polyhedra

Using the framework of geometry-based fundamental-measure theory, we develop a classical density functional for hard polyhedra and their mixtures and apply it to inhomogeneous fluids of Platonic solids near a hard wall. As revealed by Monte Carlo simulations, the faceted shape of the polyhedra leads to complex layering and orientational ordering near the wall, which is excellently reproduced by our theory. These effects can be verified in real-space experiments on polyhedral colloids. DOI: 10.1103/PhysRevLett.110.137801