Stability and strength of monolayer polymeric C${}_{60}$

Abstract

Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the believed stability of the quasi-tetragonal phases is challenged by mechanical, dynamic or thermodynamic stability. For all temperatures, the quasi-hexagonal phase is thermodynamically least stable. However, the relatively high dynamic and mechanical stabilities suggest that the quasi-hexagonal phase is intrinsically stronger than the other phases under various strains. The origin of the high stability and strength of the quasi-hexagonal phase can be attributed to the strong covalent C$-$C bonds that strongly hold the linked C${}_{60}$ clusters together, enabling the closely packed hexagonal network. These results rationalize the experimental observations that so far only the quasi-hexagonal phase has been exfoliated experimentally as monolayers.

8 pages, 3 figures (accepted by Nano Letters)

References in corpus (8)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Stability and Strength of Atomically Thin Borophene from First Principles Calculations
• Monolayer fullerene networks as photocatalysts for overall water splitting
• Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene
• Chemical and Lattice Stability of the Tin Sulfides
• Anisotropic and high thermal conductivity in monolayer quasi-hexagonal fullerene: A comparative study against bulk phase fullerene
• Topological continuum charges of acoustic phonons in 2D

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• Electronic structure of fullerene nanoribbons
• C${}_{60}$ building blocks with tuneable structures for tailored functionalities
• Graphendofullerene: a novel molecular two-dimensional ferromagnet
• Cluster Sliding Ferroelectricity in Trilayer Quasi-Hexagonal C${}_{60}$
• Anisotropic and isotropic elasticity and thermal transport in monolayer C${}_{24}$ networks from machine-learning molecular dynamics