Monolayer C60 networks: a first-principles perspective

Bo Peng; Michele Pizzochero

doi:10.1039/D5CC02473K

Monolayer C₆₀ networks: a first-principles perspective

Bo Peng
, Michele Pizzochero

University of Cambridge
Harvard University

Research output: Contribution to journal › Review article › peer-review

12 Citations (SciVal)

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
Pages (from-to)	10287-10302
Number of pages	16
Journal	Chemical Communications
Volume	61
Issue number	56
Early online date	13 Jun 2025
DOIs	https://doi.org/10.1039/D5CC02473K
Publication status	Published - 18 Jul 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.

Funders	Funder number
Magdalene College, University of Cambridge
Science and Technology Facilities Council
Engineering and Physical Sciences Research Council	EP/P022561/1, EP/T022159/1, EP/P020194/1, EP/T022213/1, EP/W032260/1

UN SDGs

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

SDG 7 Affordable and Clean Energy

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Catalysis
Ceramics and Composites
General Chemistry
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

Access to Document

10.1039/D5CC02473KLicence: CC BY-NC

Cite this

@article{24e774db6c334d7f868a2db577de25a9,

title = "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.",

author = "Bo Peng and Michele Pizzochero",

year = "2025",

month = jul,

day = "18",

doi = "10.1039/D5CC02473K",

language = "English",

volume = "61",

pages = "10287--10302",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "56",

}

TY - JOUR

T1 - Monolayer C60 networks

T2 - a first-principles perspective

AU - Peng, Bo

AU - Pizzochero, Michele

PY - 2025/7/18

Y1 - 2025/7/18

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/105008658581

U2 - 10.1039/D5CC02473K

DO - 10.1039/D5CC02473K

M3 - Review article

SN - 1359-7345

VL - 61

SP - 10287

EP - 10302

JO - Chemical Communications

JF - Chemical Communications

IS - 56

ER -