Graphendofullerene: a novel molecular two-dimensional ferromagnet

Abstract

Carbon chemistry has attracted a lot of attention from chemists, physicists and material scientists in the last few decades. The recent discovery of graphullerene provides a promising platform for many applications due to its exceptional electronic properties and the possibility to host molecules or clusters inside the fullerene units. Herein, we introduce graphendofullerene, a novel molecular-based two-dimensional (2D) magnetic material formed by trimetallic nitride clusters encapsulated on graphullerene. Through first-principles calculations, we demonstrate the successful incorporation of the molecules into the 2D network formed by C₈₀ fullerenes, which leads to robust long-range ferromagnetic order with a Curie temperature (T_C) of 38 K. Additionally, we achieve a 45% and 18% increase in T_C by strain engineering and electrostatic doping, respectively. These findings open the way for a new family of molecular 2D magnets based on graphendofullerene for advanced technologies.