In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullereneC60) were simulated. The results showsdiamond sp3 bonds formation between carbon atomsand low reactivity, indicating low probability of lateral compound formation and high mechanical properties. Interplanar weakness was evidentin graphite structure,...

A facile and simple method was proposed to control the size and shape of the MgO nano structures with high surface area in the presence of efficient and cheap templates like PEG 200, PEG 600, PEG 4000 and sorbitol at low temperature within a little time. Nano rods and Nanoparticles have been achieved by applying these templates and altering other growth parameters. The products were charact...

The fullerene structures of C20cage and bowl,C20H10 and their N-doped structures as C20cage NH,C20bowl NH, C20H10NH, C20H10N and their isomers are optimized using the MPW1PW91/6-31G level of the theory. Magnetic shielding tensors of 14N and 13C atoms are calculated by the same level of the theory. Results show that doping an N atom on fullerenes affects differently on the chemical shielding of ...

A range of mono- and bis-functionalised fullerenes have been synthesised and inserted into single-walled carbon nanotubes. The effect of the size and shape of the functional groups of the fullerenes on the resultant 1D arrays formed within the nanotubes was investigated by high resolution transmission electron microscopy and X-ray diffraction. The addition of non-planar, sterically bulky chains...

The theoretical investigation of the electronic structure of the fullerene cluster solid predicts that in the high frequency region the optical response of the chain and layered cluster structures has the polariton phenomena like in the insulator solid. The dispersion of the dipole collective modes in 1D and 2D systems is presented. The analogy between these fullerene excitations and the low-di...

In the present work, important subject of improvement strength and durability future generation smart nano-engineered cementitious composites is evoked through incorporation another kind nanomaterial like fullerene buckyballs (C60). This research dedicated to analysis - at nanoscale processus embedding C60 nanomaterials in calcium silicate hydrates (C–S–H). Using molecular dynamics simulations,...

Effects of the ligand chemical structures on the electronic energy properties of two methano[60]fullerene derivatives were investigated voltammetrically and spectroscopically.

Probably the best example to start with regard structures high symmetry (SHS) is C60 fullerene (buckminsterfullerene) [...]