Debmalya Roy

Theoretical Studies on C82 Fullerene with Encapsulated Germanium Metal

Fullerenes have cage‐like structures, which leads to a typical inner space. A range of metal atoms can be trapped inside this space to form endohedral metallofullerenes. These new series of materials exhibit potential applications as new types of superconductors, organic ferromagnets, nonlinear optical materials, functional molecular devices, magnetic resonance imaging agents, and biological tracing agents, etc. A great deal of experimental and theoretical studies have been focused on endohedral metallofullerenes of Group 3 metals (Sc, Y, La), most of the lanthanide series elements, Group 2 metals (Ca, Sr, Ba), alkali metals (Li, Na, K, Cs), and some tetravalent metals (U, Zr, Hf). However, no theoretical or experimental studies have so far been reported on Germanium (Ge), an intrinsic semiconductor, which has a comparable atomic size and weight with metal atom inserted in the Fullerene cage. In this paper, we discuss the physical properties of Ge doped C82 metallofullerene. As it is suggested by theoretical calculation that metallofullerenes with C82 and C2V symmetry show maximum stability, so all the calculations here are carried out with C82 Fullerene with C2V symmetry. Theoretical calculations have been done on mono, di, trimetallofullerenes with one, two and three metal atoms and their respective electronic structures have also been studied.

Immobilization of individual nanotubes in graphitic layers for electrical characterization

A simple route is followed to produce an abundance of individual carbon nanotubes (CNTs) immobilized in graphitic layers to counter the challenge of locating individual CNTs and restrict the lateral displacement of CNTs due to the high electrostatic force exerted by a scanning tunnelling microscope tip for electrical characterization. Graphitic layers are selected for the embedding matrix as graphite and the nanotubes have a similar work function and hence would not perturb the electrical configuration of the nanotube. Solvent mediated exfoliation of graphite layers to insert the nanotubes was preferred over oxidative expansion, as oxidation could perturb the electrical configuration of graphite. During the exfoliation of graphite the optimized amount of nanotubes was introduced into the medium such that an individual nanotube could be immobilized in few-layer graphene followed by precipitation and centrifugation. The dose and the time of sonication were optimized to ensure that damage to the walls of the nanotubes is minimized, although the ultrasonication causes scissoring of the nanotube length. This procedure for immobilizing nanotubes in graphitic layers would be equally applicable for functionalized CNTs as well. The capability of embedding individual nanotubes into a similar work function material in an organic solvent, which could then be transferred onto a substrate by simple drop casting or spin coating methods, has an added advantage in sample preparation for the STM characterization of CNTs.

A Real Time Analysis of the Self-Assembly Process Using Thermal Analysis Inside the Differential Scanning Calorimeter Instrument

The supramolecular assembly of the regioregular poly-3-hexylthiophene (rr-P3HT) in solution has been investigated thoroughly in the past. In the current study, our focus is on the enthalpy of nanofiber formation using thermal analysis techniques by performing the self-assembly process inside the differential scanning calorimetry (DSC) instrument. Thermogravimetric analysis (TGA) was carried out to check the concentration of the solvent during the self-assembly process of P3HT in p-xylene. Ultraviolet visible (UV-vis) spectophotometric technique, small-angle X-ray scattering (SAXS) experiment, atomic force microscopic (AFM), and scanning electron microscopic (SEM) images were used to characterize the different experimental yields generated by cooling the reaction mixture at desired temperatures. Comparison of the morphologies of self-assembled products at different fiber formation temperatures gives us an idea about the possible crystallization parameters which could affect the P3HT nanofiber morphology.

Effect of Reinforcement at Length Scale for Polyurethane Cellular Scaffolds by Supramolecular Assemblies

This study is aimed to represent the role of carbonaceous nanofillers to reinforce the commercially available polyurethane porous structure. The effect of dimensionality of fillers to anchor the construction of stable three-dimensional (3D) cellular architectures has been highlighted. The cellular frameworks of commercially available thermoplastic polyurethane (TPU) have been fabricated through the thermoreversible supramolecular self-assembly route. It was established that the minimum shrinkage of TPU lattice structures occurred when the solid-state network is strengthened by the topologically engineered 3D hierarchical nanofillers, where the amount of reinforcement was found to play a critical role. It has been established by series of structure-property correlations that reinforcing the cellular structure to endure the capillary stress is equally effective as supercritical drying for producing low-density porous morphologies. The removal of liquid phase from gel is as important as the presence of 3D fillers in the matrix for reinforcing the cellular structures when replacing the solvent phase with air to generate a two-phase solid-gas engineered morphology. The insight into the polyurethane network structure revealed that the dimensionality, amount, and distribution of fillers in the matrix are critical for reinforcing the cellular scaffolds in solid gel without any cross-linking.

Engineering the physical parameters for continuous synthesis of fullerene peapods

Previous efforts to insert fullerenes into a carbon nanotube (CNT) involved the isolated synthesis of CNTs and fullerenes and then annealing CNTs and fullerenes together for encapsulation. We demonstrated the process for the continuous production of fullerene peapods inside the arc instrument by modifying the conventional arc ablation system, which can be repeated to obtain the desired mass scale product. Inside the arc discharge unit, by using the tunable external magnetic field, the double-walled CNTs (DWCNTs) were first synthesized and then directed to deposit onto the water cooled aluminium (Al) plate. The openings were created on DWCNTs by controlled heating of the Al plate and then fullerenes were synthesized and deposited on DWCNTs. In the arc instrument, fullerenes were finally directed to enter into DWCNTs from the defect sites by heating the Al plate in a vacuum. The formation of the peapod was established by the structure-property studies despite the huge deposition of metal catalyst nanoparticles and fullerenes on the surface of the nanotube which were a serious challenge for molecular level characterization of the grown peapod structures.