Self‐Organization of Square Nitrogen Islands on Copper (100) Surfaces: Island Pair Distributions Based on an Ab‐Initio DFT and Mesoscopic Interaction Model

Earlier scanning tunneling microscopy (STM) studies have shown that nitrogen forms square c(2×2) islands on Cu(100) surfaces, the assembly of which depends on coverage. Recent calculations have revealed that adatom-adatom interactions are compatible with the formation of square c(2×2) islands. The pair distribution of these islands is a topic of the current investigation. In addition, the domain structure of islands found recently in STM experiments is discussed and explained using two types of island interactions. The potential used for the interaction between N square islands on copper is a combination of previous ab initio calculations and an updated mesoscopic interaction scheme. The 2D-BGY integral equation is extended to handle binary objects like two different types of islands. It is solved for up to a quarter island coverage using a numerical recursion algorithm. Coverage beyond half is accessible with island vacancy symmetry. The calculation predicts the formation of ordered island assemblies with increasing coverage. These results reasonably explain the previous experimental observations. The handling of binary objects also seems to be applicable to assemblies of two adatom types as found in catalysis. The assumptions and limitations of the model are discussed and open questions are formulated.