Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes.

Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of 5-8-5 carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the thermal effects on the mechanical properties of PopG membranes using fully-atomistic reactive (ReaxFF) molecular dynamics simulations. Our results showed that PopG presents very distinct fracture mechanisms depending on the temperature and direction of the applied stretching. The main fracture dynamics trends are temperature independent and exhibit an abrupt rupture followed by fast crack propagation. The reason for this anisotropy is due to the fact that y-direction stretching leads to a deformation in the shape of the rings that cause the breaking of bonds in the pentagon-octagon and pentagon-pentagon ring connections, which is not observed for the x-direction. PopG is less stiff than graphene membranes, but the Young's modulus value is only 15 % smaller.

Pressure-induced phase transition and fracture in α-MoO3 nanoribbons.

MoO3 nanoribbons were studied under different pressure conditions ranging from 0 to 21GPa at room temperature. The effect of the applied pressure on the spectroscopic and morphologic properties of the MoO3 nanoribbons was investigated by means of Raman spectroscopy and scanning electron microscopy techniques. The pressure dependent Raman spectra of the MoO3 nanoribbons indicate that a structural phase transition occurs at 5GPa from the orthorhombic α-MoO3 phase (Pbnm) to the monoclinic MoO3-II phase (P21/m), which remains stable up to 21GPa. Such phase transformation occurs at considerably lower pressure than the critical pressure for α-MoO3 microcrystals (12GPa). We suggested that the applanate morphology combined with the presence of crystalline defects in the sample play an important role in the phase transition of the MoO3 nanoribbons. Frequencies and linewidths of the Raman bands as a function of pressure also suggest a pressure-induced morphological change and the decreasing of the nanocrystal size. The observed spectroscopic changes are supported by electron microscopy images, which clearly show a pressure-induced morphologic change in MoO3 nanoribbons.

Raman evidence for pressure-induced formation of diamondene.

Despite the advanced stage of diamond thin-film technology, with applications ranging from superconductivity to biosensing, the realization of a stable and atomically thick two-dimensional diamond material, named here as diamondene, is still forthcoming. Adding to the outstanding properties of its bulk and thin-film counterparts, diamondene is predicted to be a ferromagnetic semiconductor with spin polarized bands. Here, we provide spectroscopic evidence for the formation of diamondene by performing Raman spectroscopy of double-layer graphene under high pressure. The results are explained in terms of a breakdown in the Kohn anomaly associated with the finite size of the remaining graphene sites surrounded by the diamondene matrix. Ab initio calculations and molecular dynamics simulations are employed to clarify the mechanism of diamondene formation, which requires two or more layers of graphene subjected to high pressures in the presence of specific chemical groups such as hydroxyl groups or hydrogens.The synthesis of two-dimensional diamond is the ultimate goal of diamond thin-film technology. Here, the authors perform Raman spectroscopy of bilayer graphene under pressure, and obtain spectroscopic evidence of formation of diamondene, an atomically thin form of diamond.