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...