Short-Range Order in a Metal-Organic Network

Supramolecular assemblies oil surfaces usually possess a long-range order controlled by the shape of the building blocks and the interactions between them. In this paper, we demonstrate that Such a building block concept is applicable also for short-range ordered systems when used in combination with Monte Carlo (MC) techniques. Specifically, we focus on a structure that consists of a mixture of metal-organic complexes and organic trimers distributed oil a hexagonal lattice. This distribution obeys a short-range order (SRO) governed by hydrogen bonds between the different types of lattice occupants. We show that this SRO, which is directly observed by scanning tunneling microscopy, can be predicted with high accuracy by MC simulations using pairwise interaction energy parameters which were determined by ab initio calculations.