Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation

Abstract

Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene (qTPC60). Particularly, qHPC60 exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conducted comprehensive molecular dynamics simulations to investigate the mechanical stability of 2D fullerene when placed on a graphene substrate and encapsulated within it. Graphene, renowned for its exceptional tensile strength, was chosen as the substrate and encapsulation material. We compared the mechanical behaviors of qHPC60 and qTPC60, examined the influence of cracks on their mechanical properties, and analyzed the internal stress experienced during and after fracture. Our findings reveal that the mechanical reliability of 2D fullerene can be significantly improved by encapsulating it with graphene, particularly strengthening the cracked regions. The estimated elastic modulus increased from 191.6 (qHPC60) and 134.7 GPa (qTPC60) to 531.4 and 504.1 GPa, respectively. Moreover, we observed that defects on the C60 layer had a negligible impact on the deterioration of the mechanical properties. This research provides valuable insights into enhancing the mechanical properties of 2D fullerene through graphene substrates or encapsulation, thereby holding promising implications for future applications.

Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study

“…Further comparing graphene and irida graphene at the same atomic number, the fracture stress of the monolayer graphene structure is greater than that of monolayer irida graphene (as shown in Figure 2c), which indicates that the stretching of monolayer irida graphene is less strong than that of monolayer graphene. Table 1 presents a comparative analysis of the mechanical properties of monolayer GE, IG, quasi-hexagonal-phase fullerene (qHPC 60 ), and quasi-tetragonal-phase fullerene (qTPC 60 ) [41]. Specifically, it compares fracture stress, strain energy, and Young's modulus for these four materials.…”

Giant nonlinear optical response of fullerene polymer fragments: a DFT perspective

“…Within these structures, the C 60 polymer forms covalent bond clusters within a single plane, leading to the formation of two stable polymer C 60 crystals, densely packed in quasihexagonal phase (qHP) and quasi-tetragonal phase (qTP), respectively. Density functional theory (DFT) calculations further revealed the impressive thermal stability, high electron mobility, and enhanced mechanical resilience of the 2D C 60 crystals [28,29]. The asymmetric arrangement of covalent bridges between fullerene clusters may potentially result in anisotropic optical, mechanical, and electrical transport properties [30].…”

Bilayer C60 Polymer/h-BN Heterostructures: A DFT Study of Electronic and Optic Properties

“…At the same time, dielectric substrates are of great importance in nanoengineering. The most famous and easily reproducible is a substrate made of single or multilayer boron nitride [ 8 ]. As far as we know, there has been no study of the placement of fullerenes on a single-layer boron nitride substrate, nor has there been a study of sandwiched polymerized fullerenes between two layers of boron nitride.…”