Related papers: Topological mechanochemistry of graphene
In spite of years of intense research, graphene continues to produce surprising results. Recently, it was experimentally observed that under certain conditions graphene can self-drive its tearing and peeling from substrates. This process…
Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments…
Edge effects play an important role for many properties of graphene. While most works have focused on the effects from isolated free edges, we present a novel knotting phenomenon induced by the interactions between a pair of free edges in…
Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations:…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
We analyze the effect of tensional strain in the electronic structure of graphene. In the absence of electron-electron interactions, within linear elasticity theory, and a tight-binding approach, we observe that strain can generate a bulk…
This article is a continuation of our previous studies of the frictional anisotropy of metal nanoparticles on the surface of a graphene substrate for other temperature conditions. The friction force acting on palladium nanoparticles on a…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
In this work we will focus on the effects produced by topological disorder on the electronic properties of a graphene plane. The presence of this type of disorder induces curvature in the samples of this material, making quite difficult the…
Graphene is susceptible to morphological instabilities such as wrinkles and folds, which result from the imposition of thermo-mechanical stresses upon cooling from high temperatures and/ or under biaxial loading. A particular pattern…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Metal/graphene interfaces generated by electrode deposition induce barriers or potential modulations influencing the electronic transport properties of graphene based devices. However, their impact on the local mechanical properties of…
The topological phases of graphene with spin-orbit coupling, an exchange field, and a staggered-sublattice potential determine the properties of the edge states of the zigzag nanoribbon. In the presence of the Hubbard interaction, the…
The mechanical properties of heterophase interfaces are critically important for the behaviour of graphene-reinforced composites. In this work, the structure, adhesion, cleavage and sliding of heterophase interfaces, formed between a…
The negligible intrinsic spin-orbit coupling (SOC) in graphene can be enhanced by proximity effects in stacked heterostructures of graphene and transition metal dichalcogenides (TMDCs). The composition of the TMDC layer plays a key role in…