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Research Highlights

Stability and strength of monolayer polymeric fullerene

Bo Peng

Two-dimensional fullerene networks have been synthesized in several forms, and it is unknown which monolayer form is stable under ambient conditions. 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 the 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 C60 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.

Stability and strength of monolayer polymeric C<sub>60</sub>
Relative thermodynamic stabilities of monolayer fullerene networks, a one-dimensional fullerene chain, and a zero-dimensional fullerene molecule

Stability and strength of monolayer polymeric C60
Bo Peng
Nano Letters 23(2), 652 (2023)

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