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.