Kinetics-controlled design principles for two-dimensional open lattices using atom-mimicking patchy particles

Abstract

The design and discovery of new two-dimensional materials with desired structures and properties are always one of the most fundamental goals in materials science. Here we present an atom-mimicking design concept to achieve direct self-assembly of two-dimensional low-coordinated open lattices using three-dimensional patchy particle systems. Besides honeycomb lattices, a new type of two-dimensional square-octagon lattice is obtained through rational design of the patch configuration of soft three-patch particles. However, unexpectedly the building blocks with thermodynamically favoured patch configuration cannot form square-octagon lattices in our simulations. We further reveal the kinetic mechanisms controlling the formation of the honeycomb and square-octagon lattices. The results indicate that the kinetically favoured intermediates play a critical role in determining the structure of obtained open lattices. This kinetics-controlled design principle provides a particularly effective and extendable framework to construct other novel open lattice structures.