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Buckyball sandwiches under high temperatures and pressures

Xi Chen1,2,*, Yanzhou Wang3, Chiheb Ben Mahmoud4, Tapio Ala-Nissila3,5, and Miguel A. Caro6

  • 1Lanzhou Center for Theoretical Physics, Key Laboratory of Theoretical Physics of Gansu Province, Key Laboratory of Quantum Theory and Applications of MoE, Gansu Provincial Research Center for Basic Disciplines of Quantum Physics, Lanzhou University, Lanzhou 730000, China
  • 2Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland
  • 3QTF Center of Excellence, Department of Applied Physics, Aalto University, FIN-00076 Aalto, Espoo, Finland
  • 4Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QR, United Kingdom
  • 5Interdisciplinary Centre for Mathematical Modelling and Department of Mathematical Sciences, Loughborough University, Loughborough, Leicestershire LE11 3TU, United Kingdom
  • 6Department of Chemistry and Materials Science, Aalto University, Kemistintie 1, 02150 Espoo, Finland

  • *Contact author: cx@lanzhou.edu.cn
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Phys. Rev. Materials 10, 066002 – Published 9 June, 2026

DOI: https://doi.org/10.1103/8sdz-2s7k

Abstract

We employ atomistic machine-learning simulations to explore the atomic structures resulting from buckyball-graphene sandwich systems, where C60 molecules are confined between graphene layers under high temperature and pressure. We find that, depending on the thermodynamic conditions, C60 molecules can transform into dimers, trimers, and fullerene peanuts, as well as collapse into two- and three-dimensional amorphous condensed phases, including amorphous graphene and amorphous diamond. All of these forms have different electronic properties. Notably, the graphene layers maintain their structural integrity well with minimal changes, collapsing only under the most extreme conditions explored. Our study provides a unified framework for understanding the atomistic properties of fullerene-derived nanomaterials consistent with experiments and their dependence on the synthesis conditions. These findings suggest that graphene could function as an effective nanoscale “reactor” to synthesize novel carbon-based materials with diverse properties using C60 as a precursor.

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Outline

Information

Phys. Rev. Materials 10, 066002– Published 9 June, 2026
  • Received 22 October 2025
  • Revised 19 March 2026
  • Accepted 14 April 2026
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