The free energy associated with transferring a set of fullerene particles through a finite water layer is calculated using explicit solvent molecular dynamic simulations. Each fullerene particle is a carbon network of one or more spheroidal shells of graphitic carbon, and include single-shell (single-wall) or nested multi-shelled (nano-onions) structures ranging from 6 to 28 Å in radius. Corres...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...

There are only a handful reports about the sensor systems having the ability of detecting the existence of the noble gases. Chemical reluctance of these gaseous species causes them to have no chemical interactions like hydrogen bonding with the chemically designed nano-sized sensors. Noble gasses usually have no atomic charges nor do change the total polarity of the molecular sensor systems. Th...

The effect of carbon-based nanoparticles (CNPs) on biological systems is currently of great concern. Yet, few experimental techniques are capable of directly imaging and probing the energetics of such nano-bio systems. Here, we use coarse grain molecular dynamics simulations to study spherical fullerene molecules interacting with dipalmitoyl phosphatidylcholine (DPPC) lipid membranes. Using fre...

  Purpose: Today considerable advances have been achieved in application of nano-particles.   Fullerene is one of the artificial forms of carbon element. Long life cycle of medicines in the   human body is a success factor in delivery of medicine to the specific place. Lots of nanoparticles   are being developed in this field and from a medical point of view, achieving such   goals is vital. Th...

The Graphene based single electron transistor (SET) as a coulomb blockade device need to be explored .It is a unique device for high-speed operation in a nano scale regime. A single electron transfers via the coulomb barriers, but its movement may be prevented by coulomb blockade, so its effect is investigated in this research. The conditions of coulomb blockade and its controlling factors such...

A facile approach has been developed for non-covalently stabilising pristine C60 and multi-walled carbon nanotubes (MWCNTs) in water in the presence of p-phosphonic acid calix[8]arene, along with the formation of a 'pea-pod' encapsulation of the fullerene inside the MWCNTs. Aqueous dispersions of the different carbon nano-materials are readily decorated with palladium nanoparticles.

In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ),...

Molecular self-assembly is considered as a promising way to control the manufacture of new materials and their integration into hybrid devices with novel properties. In this work we have synthesized a fulleropyrrolidine bearing a phenylacetylene moiety via the Prato reaction. The characterization of the fulleropyrrolidine by nuclear magnetic resonance and optical spectroscopy is reported, and i...