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Register a new userControlled healing of graphene nanopores
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Nanopores of nanometer-size holes are very promising devices for many applications: DNA sequencing, sensory, biosensoring and molecular detectors, catalysis and water desalination. These applications require accurate control over nanopores size. We report computer simulation studies of regrowth and healing of graphene nanopores of different sizes ranging from 30 to 5 {AA}. We study mechanism, speed of nanopores regrowth and structure of healed areas in the wide range of temperatures. We report existence of at least two distinct healing mechanisms, one so called edge attachment where carbons are attached to the edges of graphene sheet and another mechanism that involves atom insertion directly into a sheet of graphene even in the absence of the edges. These findings point a significantly more complicated pathways for graphene annealing. They also provide an important enabling step in development of graphene based devices for numerous nanotechnology applications.
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Using grand canonical Monte Carlo simulations, we have explored the phenomenon of capillary condensation (CC) of Ar at the triple temperature inside infinitely long, cylindrical pores. Pores of radius R= 1 nm, 1.7 nm and 2.5 nm have been investigated, using a gas-surface interaction potential parameterized by the well-depth D of the gas on a planar surface made of the same material as that comprising the porous host. For strongly attractive situations, i.e., large D, one or more (depending on R) Ar layers adsorb successively before liquid fills the pore. For very small values of D, in contrast, negligible adsorption occurs at any pressure P below saturated vapor pressure P0; above saturation, there eventually occurs a threshold value of P at which the coverage jumps from empty to full, nearly discontinuously. Hysteresis is found to occur in the simulation data whenever abrupt CC occurs, i.e. for R>= 1.7 nm, and for small D when R=1nm. Then, the pore-emptying branch of the adsorption isotherm exhibits larger N than the pore-filling branch, as is known from many experiments and simulation studies. The relation between CC and wetting on planar surfaces is discussed in terms of a threshold value of D, which is about one-half of the value found for the wetting threshold on a planar surface. This finding is consistent with a simple thermodynamic model of the wetting transition developed previously.
Thanks to the spontaneous interaction between noble metals and biological scaffolds, nanomaterials with unique features can be achieved following relatively straightforward and cost-efficient synthetic procedures. Here, plasmonic silver nanorings are synthesized on a ring-like Peroxiredoxin (PRX) protein and used to assemble large arrays of functional nanostructures. The PRX protein drives the seeding growth of metal silver under wet reducing conditions, yielding nanorings with outer and inner diameters down to 28 and 3 nm, respectively. The obtained hybrid nanostructures can be deposited onto a solid-state membrane in order to prepare plasmonic nanopores. In particular, the interaction between graphene and PRX allows for the simple preparation of ordered arrays of plasmonic nanorings on a 2D-material membrane. This fabrication process can be finalized by drilling a nanometer scale pore in the middle of the ring. Fluorescence spectroscopic measurements have been used to demonstrate the plasmonic enhancement induced by the metallic ring. Finally, we support the experimental findings with some numerical simulations showing that the nanorings are endowed with a remarkable plasmonic field within the cavity. Our results represent a proof of concept of a fabrication process that could be suitable for nanopore-based technologies such as next-generation sequencing and single-molecule detection.
Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried out fully atomistic reactive molecular dynamics simulations in order to address these mechanisms under different experimental conditions. Our results show that, if a carbon atom source is present, high temperatures can provide enough energy for the carbon atoms to overcome the potential energy barrier and to produce perfect reconstruction of the graphene hexagonal structure. At room temperature, this perfect healing is only possible if the heat effects of the electron beam from STEM experiment are explicitly taken into account. The reconstruction process of a perfect or near perfect graphene structure involves the formation of linear carbon chains, as well as rings containing 5, 6, 7 and 8 atoms with planar (Stone-Wales) and non-planar (lump like) structures. These results shed light on the healing mechanism of graphene when subjected to different experimental conditions. Additionally, the methodology presented here can be useful for investigating the tailoring and manipulations of other nano-structures.
We have demonstrated that it is possible to evaporate diradicals in a controlled environment obtaining thin films in which the diradical character is preserved. However, evaporation represents a challenge. The presence of two radical sites makes the molecules more reactive, even in case of very stable single radicals. We have explored the parameters that play a role in this phenomenon. Bulk formation thermodynamics and delocalisation of the unpaired electrons play the major role. The higher the formation energies of the crystal, the more difficult is the evaporation of intact radicals. The larger the delocalization, the more stable is the film exposed to air. The evaporation of different radicals, also with a larger number of radical sites can be successfully addressed considering our findings.
Using atomistic computer simulations, we study how ion irradiation can be used to alter the morphology of a graphene monolayer by introducing defects of specific type, and to cut graphene sheets. Based on the results of our analytical potential molecular dynamics simulations, a kinetic Monte Carlo code is developed for modelling morphological changes in a graphene monolayer under irradiation at macroscopic time scales. Impacts of He, Ne, Ar, Kr, Xe and Ga ions with kinetic energies ranging from tens of eV to 10 MeV and angles of incidence between 0circ and 88circ are studied. Our results provide microscopic insights into the response of graphene to ion irradiation and can directly be used for the optimization of graphene cutting and patterning with focused ion beams.
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