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Unconventional Surface Doping Effect on the Spin State of an Adsorbed Magnetic Molecule

2024; American Chemical Society; Volume: 15; Issue: 16 Linguagem: Inglês

10.1021/acs.jpclett.4c00384

1948-7185

Dawei He, Daochi Zhang, Longqing Yang, Lyuzhou Ye, Rui‐Xue Xu, Xiao Zheng,

Advanced Chemical Physics Studies

Magnetic molecules adsorbed on two-dimensional (2D) substrates have attracted broad attention because of their potential applications in quantum device applications. Experimental observations have demonstrated substantial alteration in the spin excitation energy of iron phthalocyanine (FePc) molecules when adsorbed on nitrogen-doped graphene substrates. However, the underlying mechanism responsible for this notable change remains unclear. To shed light on this, we employ an embedding method and