Insight Into Adsorption of Vanadium Phthalocyanine on Graphene Monolayer

We investigate the adsorption of the vanadium phthalocyanine (V‐Pc) molecule on a graphene monolayer using density functional theory, including the effect of van der Waals forces. Three adsorption configurations—top, bridge, and hollow—are examined, and the bridge site is identified as the most energetically favorable , with all configurations exhibiting structural stability. The V–graphene distance is slightly larger when including van der Waals interactions, while the electronic structure and spin‐polarized magnetic properties of the V‐Pc molecule are preserved upon adsorption. Charge transfer and orbital hybridization analyses reveal weak interactions with the graphene substrate, confirming the stability of the hybrid system. These results provide a detailed understanding of the structural, electronic, and magnetic characteristics of the V‐Pc/graphene system and demonstrate its potential as a molecular spin component for spintronic and nanoelectronic devices , offering guidance for the design of future hybrid functional materials.