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

Abstract

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.