Triangle Counting Rule: An Approach to Forecast the Magnetic Properties of Benzenoid Polycyclic Hydrocarbons.

Abstract

Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials for future quantum applications. However, the search for and realization of open-shell BPHs with desired properties is a challenging task due to the gigantic chemical space of BPHs, requiring new strategies for both theoretical understanding and experimental advancement. In this work, by building a structure database of BPHs through graphical enumeration, performing data-driven analysis, and combining tight-binding and mean-field Hubbard calculations, we discovered that the number of the internal vertices of the BPH graphs is closely correlated to their open-shell characters. We further established a simple rule, the triangle counting rule, to predict the magnetic ground states of BPHs. These findings not only provide a database of open-shell BPHs, but also extend the well-known Lieb's theorem and Ovchinnikov's rule and provide a straightforward method for designing open-shell carbon nanostructures. These insights may aid in the exploration of emerging quantum phases and the development of magnetic carbon materials for technology applications.