论文标题
单层聚合物C $ _ {60} $的稳定性和强度
Stability and strength of monolayer polymeric C$_{60}$
论文作者
论文摘要
二维富勒烯网络已以几种形式合成[Hou等，自然606，507（2022）]，尚不清楚哪种单层形式在环境状态下稳定。使用第一原理计算，我表明，被机械，动态或热力学稳定性挑战了准四阶段的稳定性。对于所有温度，准甲状腺甲状化相在热力学上是最不稳定的。然而，相对较高的动态和机械稳定性表明，准甲状腺饰相本质上比各种菌株下的其他相位更强。准己甲期的高稳定性和强度的起源可以归因于强大的共价C $ -C债券，该债券强烈地将链接的C $ _ {60} $簇放在一起，从而实现了密切包装的六边形网络。这些结果使实验观察结果合理化，即到目前为止，仅准甲状腺膜相在实验中被剥落为单层。
Two-dimensional fullerene networks have been synthesized in several forms [Hou et al., Nature 606, 507 (2022)], and it is unknown which monolayer form is stable at ambient condition. Using first principles calculations, I show that the believed stability of the quasi-tetragonal phases is challenged by mechanical, dynamic or thermodynamic stability. For all temperatures, the quasi-hexagonal phase is thermodynamically least stable. However, the relatively high dynamic and mechanical stabilities suggest that the quasi-hexagonal phase is intrinsically stronger than the other phases under various strains. The origin of the high stability and strength of the quasi-hexagonal phase can be attributed to the strong covalent C$-$C bonds that strongly hold the linked C$_{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.
