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arXiv · 2410.13550

Graphendofullerene: a novel molecular two-dimensional ferromagnet

Diego López-Alcalá·Ziqi Hu·José J. Baldoví
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Abstract

Carbon chemistry has attracted a lot of attention by chemists, physicists and material scientists in the last 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 nitrides clusters encapsulated on graphullerene. Through first-principles calculations, we demonstrate the successful incorporation of the molecules into the 2D network formed by C$_{80}$ fullerenes, which leads to a robust long-range ferromagnetic order with a Curie temperature (Tc) of 38 K. Additionally, we achieve a 45% increase in Tc by strain engineering. These findings open the way for a new family of molecular 2D magnets based on graphendofullerene for advanced technologies.

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Diego López-Alcalá, Ziqi Hu, José J. Baldoví. 2024-10-17. Graphendofullerene: a novel molecular two-dimensional ferromagnet. https://doi.org/10.1039/d5sc01278c

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