First-principles investigation of the electronic and magnetic properties of heptauthrene nanostructure on Cu(111) substrate


Diradical π-conjugated hydrocarbons have gained research interest due to their predicted high-spin states that make them potential candidates for molecular spintronics applications. Heptauthrene, a phenalenyl diradical with high chemical reactivity, has been recently synthesized on Au(111). However, studies on the physical properties of heptauthrene on substrates are still limited due to its high chemical reactivity and difficulty to synthesize. Here, we use first-principles calculations to investigate the electronic and magnetic properties of heptauthrene in freestanding and Cu(111) substrate-supported systems. Our results show ferromagnetic edge states in freestanding heptauthrene that can be suppressed by the Cu(111) substrate. The results of the study suggest the substrate-controlled spin tunability of heptauthrene and it also serves as a guide in the synthesis of heptauthrene molecules for spintronics and quantum technology applications.