Sharif Digital Repository

Density-functional study of strain effects on the electronic band structure and transport properties of the graphene nanoribbons (GNR) is presented. We apply a uniaxial strain (ε) in the x (nearest-neighbor) and y (second-nearest-neighbor) directions, related to the deformation of zigzag- and armchair-edge GNRs (AGNR and ZGNR), respectively. We calculate the quantum conductance and band structures of the GNR using the Wannier function in a strain range from −8% to +8% (minus and plus signs show compression and tensile strain). As strain increases, depending on the AGNR family type, the electrical conductivity changes from an insulator to a conductor. This is accompanied by a variation in the... 

A simple method for the formation of inclusion complex of [60]fullerene with two O2N2-donor aza-crown macrocyclic ligands was introduced. The products were characterized using UV-vis and IR spectroscopies as well as HPLC, and ESI mass spectrometry. The ESI mass and elemental analysis data revealed that the ratio of macroring:[60]fullerene were not the same. The binding capability of the macrorings as well as the number of the macroring addends to [60]fullerene were investigated using thermogravimetric analysis (TG) and differential scanning calorimetry (DSC). Considering percentage mass loss in different steps of TG and the enthalpy changes in DSC found for each of these products, the number... 

A molecular dynamics simulation of the shock-wave propagation in the face-centered cubic (FCC) structured C60 fullerene along the <100>, <110> and <111> crystallographic directions is performed. For this purpose, the response of the material under different shock-wave loadings is studied through Hugoniot curves. Three regimes of the material behavior have been observed from fully elastic to elastic-plastic to plastic. The Hugoniot elastic limit and the phase transition are also investigated along different crystallographic directions. It is shown that the shock wave travels faster along the <110> and <111> directions than in the <100> direction in the material. Comparing the results with the... 

The interaction of [60]fullerene with a newly synthesized series of 17-to 21-membered macrocyclic ligands containing an O2N3-donor set has been investigated. The formation constants (K) arising from their complexation with [60]fullerene macrocycles, having various ring size, were measured in CHCl3 media by UV-visible spectroscopy applying Benesi-Hildebrand (BH) equation and their stoichiometries were also determined by the Job method. The best K value was measured for 20-membered ring macrocycle in which a 1:1 complexation stoichiometry with [60]fullerene was dominant. Furthermore, 1H NMR spectroscopy data reveled that the macrocylic ligand coordinates [60]fullerene via the nitrogen-donor... 

In this paper the free vibration of single walled carbon nanopeapods encapsulating C60 molecules is considered. The nanopeapod is embedded in an elastic medium and clamped at both ends. The Euler-Bernoulli beam model is used for the carbon nanotube and the C60 molecules are considered as lumped masses attached to the beam. Based on the nonlocal elasticity theory the governing equation of motion is derived and the resonance frequencies of the nanopeapod are obtained. The effects of small scale, foundation stiffness and ratio of the fullerenes' mass to the nanotube's mass on the frequencies are studied and some conclusions are drawn  

In this paper a shell formulation is proposed for analyzing the torsional instability of carbon nano-peapods (CNPs), i.e., the hybrid structures composed of C60 fullerenes encapsulated inside carbon nanotubes (CNTs), based on the nonlocal elasticity theory. The nonlocal elasticity theory, as a well-known non-classical continuum theory, is capable to capture small scale effects which appear due to the discontinuities in nano-structures. Based on the derived formulation, the critical torsional moments for a pristine (10,10) CNT and C60@ (10,10) CNP are investigated as case studies. The results for the (10,10) CNT are compared with those of the available molecular dynamics simulations in the... 

The interaction of [60]fullerene with a series of 15-19-membered macrocycles containing an O 2N 2-donor set has been investigated by UV-visible spectroscopy. The formation constants arising from the complexation of [60]fullerene with these azacrown macrocycles, having various ring size, were determined in CHCl 3 media applying Benesi-Hildebrand equation. The stoichiometry has been found by the Job method in each case. The thermodynamic parameters, for example, formation enthalpies (δH o) and entropies (δS o), for these complexation were also determined. Experimentally, it was found that macroring size of the azacrown has a prominent effect on azacrown complexation with [60]fullerene in terms... 

Accurate prediction of static and dynamic response of nano structures under external excitations has been one of the interests of scientists in the last decade. Several applications of nano machines make it necessary to analyze their components, such as nano bearing, precisely. In this paper, the static and vibrational behavior of a fullerene as a sensitive part of nano bearing under external forces is simulated by a newly designed spherical super element. This super element is designed in such a way that the user can select as many numbers of nodes as desired, so that it can be implemented in different desired precisions. In this study, a 228-node super element, which is similar to a hollow... 

Solid-phase microextraction (SPME) is a fast, solvent-free technique, which, since its introduction in the 1990s, has been increasingly applied to sample preparation in analytical chemistry. Conventional SPME fibers are fabricated by making a physical bond between the usual silica substrate and the polymeric coatings. However, some applications are limited, as the lifetime and the stability of conventional SPME fibers cannot meet the demands of analyzing relatively non-volatile compounds with more polar moieties. There have been attempts to analyze less volatile compounds by increasing the thermal, physical and chemical stability of the fibers. In this review, we present some new... 

Accurate prediction of static and dynamic response of nano structures is one of the important interests of scientists in the last decade. Nano bearing as an important part of nano machines has been extensively implemented in recognizing and disassembling cancerous cells and building molecular support structures for strengthening bones. For this reason, Molecular Dynamic Method and some experimental methods are implemented in this area. As nano ball bearing is one of the most important components of nano machines, a large number of studies are concentrated to analyze it statically and dynamically. In this paper, a Fullerene is simulated by a spherical super element whose stress, deformation... 

Accurate prediction of static and dynamic response of nano structures is one of the important interests of scientists in the last decade. Nano bearing as an important part of nano machines has been extensively implemented in recognizing and disassembling cancerous cells and building molecular support structures for strengthening bones. For this reason, Molecular Dynamic Method and some experimental methods are implemented in this area. As nano ball bearing is one of the most important components of nano machines, a large number of studies are concentrated to analyze it statically and dynamically. In this paper, a Fullerene is simulated by a spherical super element whose stress, deformation... 

Abstract In this work, two [60] fullerene derivatives were employed as flow improvers for waxy crude oil to reduce problems caused by the crystallization of paraffin during the production and/or transportation of the crude oil. These amine-based derivatives of [60] fullerene have been applied as wax inhibitor for improvement of rheological performance as well as pour point depressant in a waxy crude oil. Moreover, the influence of these [60] fullerene derivatives on the viscosity and pour point was also investigated in an Iranian waxy crude oil sample. The [60] fullerene derivatives were simply prepared by stirring a solution of [60] fullerene and two lipophilic amines. The results similarly... 

In this paper, we have studied the motion of buckminsterfullerene (C60) on a gold surface by analyzing its potential energy and using classical molecular dynamics method. The results can be employed to investigate the motion of C60-based nanocars which have been made in recent years. For this purpose, we have studied the translational and rotational motions of C60 molecule independently. First, we have calculated the potential energy of a C60 molecule on a gold surface in different orientations and positions and employed this data to predict fullerene motion by examining its potential energy. Then we have simulated the motion of C60 at... 

This work studies the electrochemical growth behavior of cobalt nanowires in highly ordered aluminum oxide membrane. Considering the electrodeposition of metallic nanowires, cation concentration profile in each nano pore was calculated. With assumption of linear diffusion zone on the growing surface of nanowires, a modified Cottrell equation was evaluated. To confirm the model, the Co nanowires were electrodeposited into porous anodic aluminum oxide (AAO) templates and the mechanism of deposition was studied. Comparing the results of model and the experiments has proved the accuracy of the model. Also, it was observed that the growth of the Co nanowires was controlled mainly by diffusion... 

Let ∑ be the class of finite graphs. A topological index is a function Top from ∑ into real numbers with this property that Top(G) = Top(H), if G and H are isomorphic. is defined as half sum of the distances between all the pairs of vertices in a molecular graph. The goal of this paper is to further the study of Wiener index of special case of a chain of fullerenes  

This letter adopts an atomistic modeling approach to study free vibrational characteristics of C60, C70, and C80 fullerenes. In this regard, we use the molecular structural mechanics consisting of equivalent structural beams to calculate the nonzero natural frequencies. The simulation results indicate that the first natural frequency of the fullerene is in the order terahertz and decreases nonlinearly with respect to the number of the carbon atoms  

The present paper reports the spectroscopic investigations on the complexation of Cu(II) with two macrocyclic ligands bonded to [60]Fullerene (L1 and L2) measured in N-methylpyrrolidone (NMP) as solvent. On the basis of UV–vis-NIR spectroscopy applying Jobs method of continuous variation, typical 1:1 stoichiometries were established for the complexes of Cu(II) with L1, and L2. DFT calculations suggested that superior HOMO distributions spread over the nitrogen-donor (as well as somehow oxygen- donor in L2) groups of L1 and L2 macrocycles were the key factor for the observed Kb value enhancement. Thermodynamic stabilities for these complexes have also been determined employing... 

In this paper we have studied the motion of a nanocar and nanotruck on gold substrate using the classical molecular dynamics method. Analyzing the motion regime of the nanocar at different temperatures is one of the main goals of this paper. In the past years, similar molecules such as Trimmer, Z-car and nanotruck have been simulated by Konyukhov and Akimov. To increase the modeling accuracy in this paper we have used classical molecular dynamics contrary to previous works which used a rigid body molecular dynamics method. The result of our simulations were compared qualitatively to the experimental tests performed by Zhang et al. [12]. There was a good agreement between the results achieved... 

Using seven bond-order potentials and five force fields, the fundamental natural frequency of C60,Ag(1) (breathing mode), and two other basic modes, namely Hg(1) (squashing mode) and T2g(1) are calculated. The same frequencies are derived through a DFT B3LYP/6-31G(d) calculation. Furthermore, the results are compared with Raman and IR scattering data, and previous quantum mechanics calculations, depicting the strength of each interatomic potential in predicting the vibrational properties of Buckminsterfullerene. AIREBO, which is formulated for analyzing hydrocarbons, shows the highest accuracy among all of the potentials under investigation. In general, bond-order potentials predict a... 

Chitosan films have a great potential to be used for wound dressing and food-packaging applications if their physicochemical properties including water vapor permeability, optical transparency, and hydrophilicity are tailored to practical demands. To address these points, in this study, chitosan (CS) was combined with polyvinylpyrrolidone (PVP) and graphene oxide (GO) nanosheets (with a thickness of ∼1 nm and lateral dimensions of few micrometers). Flexible and transparent films with a high antibacterial capacity were prepared by solvent casting methods. By controlling the evaporation rate of the utilized solvent (1 vol % acidic acid in deionized water), self-organization of GO in the...