Monolayer C60 networks: A first-principles perspective

Abstract

Monolayer fullerene (C₆₀) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of fullerene monolayers, focusing on first-principles studies. We first explore the structural stability of monolayer phases and investigate their thermal expansion behaviours. We then outline criteria for photocatalytic water splitting and introduce theoretical predictions which are supported by recent experimental verification. Finally, we show how interlayer stacking, molecular size, and dimensional tuning (from 2D monolayers into 3D crystals, 1D chains, or nanoribbons) offer versatile approaches to modulate their chemical functionality. Together, these insights establish fullerene networks as a novel class of carbon-based materials with tailored properties for catalysis, photovoltaics, and flexible electronics.