Monolayer C60 networks: a first-principles perspective

Bo Peng; Michele Pizzochero

doi:10.1039/D5CC02473K

Monolayer C₆₀ networks: a first-principles perspective

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Journal	Chemical Communications
Early online date	13 Jun 2025
DOIs	https://doi.org/10.1039/D5CC02473K
Publication status	E-pub ahead of print - 13 Jun 2025

Data Availability Statement

The code VASP can be found at [https://www.vasp.at/]. The version of the code employed for this study is version vasp.6.3.1.

Funding

B. P. acknowledges support from Magdalene College Cambridge for a Nevile Research Fellowship. The calculations were performed using resources provided by the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (https://www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (capital grant EP/T022159/1), and DiRAC funding from the Science and Technology Facilities Council (https://www.dirac.ac.uk), as well as with computational support from the UK Materials and Molecular Modelling Hub, which is partially funded by EPSRC (EP/T022213/1, EP/W032260/1 and EP/P020194/1), for which access was obtained via the UKCP consortium and funded by EPSRC grant ref EP/P022561/1.

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1039/D5CC02473KLicence: CC BY-NC

Cite this

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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.",

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