Related papers: Topological mechanochemistry of graphene
Investigations of the magnetic properties of graphenes prepared by different methods reveal that dominant ferromagnetic interactions coexist along with antiferromagnetic interactions in all the samples. Thus, all the graphene samples…
We explore possible ways to manipulate the intrinsic edge magnetism in hexagonal graphene nanoflake with zigzag edges, using density functional theory supplemented with on-site Coulomb interaction. The effect of carrier doping, chemical…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
We present a theoretical investigation of the surface plasmon (SP) at the interface between topologically non-trivial cylindrical core and topological-trivial surrounding material, from the axion electrodynamics and modified constitutive…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…
The exceptional electronic properties of monoatomic thin graphene sheets triggered numerous original transport concepts, pushing quantum physics into the realm of device technology for electronics, optoelectronics and thermoelectrics. At…
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001). Trough an atomistic description of the graphene layers and the substrate within the extended H\"{u}ckel Theory and real/momentum space…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
We consider the effect of uniaxial strain on ballistic transport in graphene, across single and multiple tunneling barriers. Specifically, we show that applied strain not only shifts the position of the Dirac points in reciprocal space, but…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…
2D crystals, such as graphene, exhibit the higher strength and stiffness of any other known man-made or natural material. So far, this assertion has been primarily based on modelling predictions and on bending experiments in combination…
In this paper, we develop an analytical approach to predict the field-induced alignment of cantilevered graphene nanoribbons. This approach is validated through molecular simulations using a constitutive atomic electrostatic model. Our…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
We show that the critical charge for the Dirac excitations in gapless graphene depends on the spatial topology of the sample. In particular, for graphene cones, the effective value of the critical charge can tend towards zero for a suitable…
Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni…
Analysis of the strain-induced pseudomagnetic fields (PMFs) generated in graphene nanobulges under three different substrate scenarios shows that, in addition to the shape, the graphene-substrate interaction can crucially determine the…
The lifting, peeling and exfoliation of physisorbed ribbons (or flakes) of 2D material such as graphene off a solid surface are common and important manoeuvres in nanoscience. The feature that makes this case peculiar is the structural…