Harnessing Hole Sites in 2D Monolayer C60 for Metal Cluster Anchoring

Synthesis of 2D quasi-hexagonal phase C60 (qHP C60) has opened avenues for its application as a novel catalytic support. This study investigates the structure, stability, and anisotropic properties of Cu4 clusters anchored on the qHP C60 surface through density functional theory calculations. Our findings reveal that the Cu4 cluster preferentially occupies the intrinsic holes of the qHP C60 via one of its tetrahedral faces, resulting in enhanced stability and conductivity, with a significantly reduced band gap of 0.11 eV, compared to the semiconductor behavior of pristine qHP C60. The anisotropic mechanical properties are retained, affirming the robustness of the material under stress. Importantly, the interaction between qHP C60 and Cu4 not only modifies intramolecular bonding but also introduces additional active sites, thereby having a promising enhanced catalytic performance. This work underscores the potential of qHP C60 as an innovative support in catalysis, paving the way for further exploration of its capabilities in industrial applications.