Molecular Adsorption of Metal‐Phthalocyanine (M = Cu, Fe, Ni) on a Single Vacancy, B‐ and N‐Doped Graphene Surface: An Ab Initio DFT Investigation of Structural, Electronic, and Magnetic Properties

We report ab‐initio DFT calculations of metal‐phthalocyanines (MPcs; M = Cu, Fe, Ni) adsorbed on graphene containing a single‐vacancy (SVG), B‐ or N‐dopant defects, i.e., MPcSVG, MPcBGr, and MPcNGr respectively. The MPcs are adsorbed with adsorption energies () ranging from −2.40 eV to −2.81 eV, which suggest strong adsorption and a chemisorption process. Also, MPcZ (M = Fe, Cu, Ni; Z = SVG, BGr, and NGr) are metallic and magnetic, the latter being largely contributed by the metallic M. In most cases, the magnetic moment of associated MPc in MPcD is either enhanced or remained the same (i.e., relative to free molecular MPc) after adsorption. Furthermore, both CuPc and FePc molecule retained their out‐of‐plane magnetic anisotropy energy (MAE) when deposited on the SVG and BGr. The perpendicular MAE coupled with strong in CuPcSVG, MPcBGr ( M = Cu, Fe), and in CuPcNGr, make them potential nanocomposites for molecular spintronics applications.