Related papers: Novel Nanoscroll Structures from Carbon Nitride La…
Emergence of $\pi$-magnetism in open-shell nanographenes has been theoretically predicted decades ago but their experimental characterization was elusive due to the strong chemical reactivity that makes their synthesis and stabilization…
The synthesis of single-wall carbon nanotubes (SWCNTs) of desired diameters and chiralities is critical to the design of nanoscale electronic devices with desired properties.1-6 The existing methods are based on self-assembly, 7-16…
Carbon nanosheets are mechanically stable free-standing two-dimensional materials with a thickness of ~1 nm and well defined physical and chemical properties. They are made by radiation induced cross-linking of aromatic self-assembled…
We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
Patterns generated by a colloidal suspension of nanospheres drying on a frictional substrate are studied by experiments and computer simulations. The obtained two-dimensional self-assembled structures are commonly used for nanosphere…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…
Graphene has been reported with record-breaking properties which have opened up huge potential applications. Considerable amount of researches have been devoted to manipulating or modify the properties of graphene to target a more smart…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Characteristic dimensions of carbon nanoscrolls - "buckyrolls" - are calculated by analyzing the competition between elastic, van der Waals, and electrostatic energies for representative models of suspended and substrate-deposited graphene…
A carbon nanotube is an ideal object for understanding the atomic scale aspects of interface interaction and friction. Using molecular statics and dynamics methods different types of motion of nanotubes on a graphite surface are…
Low-dimensional nanostructures such as nanotubes, nanoscrolls, and nanofilms have found applications in a wide variety of fields such as photocatalysis, sensing, and drug delivery. Recently, Chu et al. demonstrated that nanoscrolls of Mo…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…
The construction of atomically-precise carbon nanostructures holds promise for developing novel materials for scientific study and nanotechnology applications. Here we show that graphene origami is an efficient way to convert graphene into…
Graphitic carbon nitride has emerged as a versatile, metal-free semiconductor with applications spanning over broad range of domains encompassing energy storage, environmental remediation and sensing. Despite significant progress in recent…
We demonstrate theoretically that an array of carbon nanoscrolls acts as a hyperbolic magnetic metamaterial in the THz regime with genuine subwavelength operation corresponding to wavelength-to-structure ratio of about 200. Due to the low…