Sharif Digital Repository

We show a methodology for how to construct Dirac points that occur at the corners of Brillouin zone as the Photonic counterparts of graphene. We use a triangular lattice with circular holes on a silicon substrate to create a Coupled Photonic Crystal Resonator Array (CPCRA) which its cavity resonators play the role of carbon atoms in graphene. At first we draw the band structure of our CPCRA using the tight-binding method. For this purpose we first designed a cavity which its resonant frequency is approximately at the middle of the first H-polarization band gap of the basis triangular lattice. Then we obtained dipole modes and magnetic field distribution of this cavity using the Finite... 

Graphene, a two-dimensional (2D) sheet of sp2-hybridized carbon atoms packed into a honeycomb lattice, has led to an explosion of interest in the field of materials science, physics, chemistry, and biotechnology since the few-layers graphene (FLG) flakes were isolated from graphite in 2004. For an extended search, derivatives of nanomedicine such as biosensing, biomedical, antibacterial, diagnosis, cancer and photothermal therapy, drug delivery, stem cell, tissue engineering, imaging, protein interaction, DNA, RNA, toxicity, and so on were also added. Since carbon nanotubes are normally described as rolled-up cylinders of graphene sheets and the controllable synthesis of nanotubes is well... 

This paper deals with investigation of deformations and pull-in charges of the cantilever and doubly clamped carbon nanotubes (CNTs) with different geometries using molecular dynamics simulation technique. The well-known AIREBO potential for the covalent bonds between carbon atoms, Lennar-Jones potential for the vdW interaction and the Coulomb potential for electrostatic actuation are employed to model the nano electromechanical system. The results reveal that longer CNTs with smaller diameters have smaller pull-in charges in comparison with shorter CNTs possessing larger diameters. Furthermore, the pull-in charges of the doubly clamped CNTs are higher than the pull-in charges of the... 

Density functional theory is used in a spin-polarized plane wave pseudopotential implementation to investigate molecular oxygen adsorption and dissociation on graphite and nickel-doped graphite surfaces. Molecular oxygen physisorbs on graphite surface retaining its magnetic property. The calculated adsorption energy is consistent with the experimental value of 0.1eV. It is found that substituting a carbon atom of the graphite surface by a single doping nickel atom (2.8% content) makes the surface active for oxygen chemisorption. It is found that the molecular oxygen never adsorbs on doping nickel atom while it adsorbs and dissociates spontaneously into atomic oxygens on the carbon atoms... 

Multi-walled carbon nanotubes (MWCNTs) with diameter of about 50 nm were synthesized using thermal chemical vapor deposition. We have investigated the influence of Mg doping to the MWCNTs on its hydrogen storage property. TEM micrographs showed that Mg was attached to the MWCNTs and discontinuous arrangement of the carbon walls was recognized in the MWCNTs. According to XPS and BET analyses, the surface functional groups and pore size of the Mg-MWCNTs are increased by interactions between the Mg and the MWCNT's outer walls. The electrochemical discharging curves of the MWCNTs and Mg-doped MWCNTs revealed that the hydrogen storage capacity was 363 and 450 mAhg -1, respectively. Volumetric... 

We report optical and electrical properties of Cu-Ni nanoparticles in hydrogenated amorphous carbon (Cu-Ni NPs @ a-C:H) with different surface morphology. Ni NPs with layer thicknesses of 5, 10 and 15 nm over Cu NPs @ a-C:H were prepared by co-deposition of RF-sputtering and RF-Plasma Enhanced Chemical Vapor Deposition (RF-PECVD) from acetylene gas and Cu and Ni targets. A nonmetal-metal transition was observed as the thickness of Ni over layer increases. The surface morphology of the sample was described by a two dimensional (2D) Gaussian self-affine fractal, except the sample with 10 nm thickness of Ni over layer, which is in the nonmetal-metal transition region. X-ray diffraction profile... 

Carbon nanotubes (CNTs) are excellent candidates for torsional elements used in nanoelectro-mechanical systems (NEMS). Simulations show that after being twisted to a certain angle, they buckle and lose their mechanical strength. In this paper, classical molecular dynamics simulations are performed on single-walled carbon nanotubes (CNTs) to investigate the effects of torsion speed and temperature on CNT torsional properties. The AIREBO potential is employed to describe the bonded interactions between carbon atoms. The MD simulations clearly show that the buckling of CNTs in torsion is a reversible process, in which by unloading the buckled CNT in opposite direction, it returns to its... 

Discovery of superconductivity in the impurity band formed by heavy doping of boron into diamond (C:B) as well as doping of boron into silicon (Si:B) has provided a rout for the possibility of new families of superconducting materials. Motivated by the special role played by copper atoms in high temperature superconducting materials where essentially Cu d orbitals are responsible for a variety of correlation induced phases, in this paper we investigate the effect of substitutional doping of Cu into diamond. Our extensive first principle calculations based on density functional theory which are averaged over various geometries indicate the formation of a mid-gap band, which mainly arises from... 

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  

Multi-walled carbon nanotube decorated with silver nanoparticles (AgNPs-MWCNT) is used as an effective strategy for modification of the surface of pyrolytic graphite electrode (PGE). This modification procedure improved colloidal dispersion of the decorated MWCNTs in water, affording uniform and stable thin films for altering the surface properties of the working electrode. Robust electrode for sensing applications is obtained in a simple solvent evaporation process. The electrochemical behavior of sumatriptan (Sum) at the bare PGE and AgNPs-MWCNT modified PGE is investigated. The results indicate that the AgNPs-MWCNT modified PGE significantly enhanced the oxidation peak current of Sum. A... 

Vibrational analysis of single-walled carbon nanotubes (SWCNTs) is performed using a finite element method (FEM). To this end, the vibrational behavior of bridge and cantilever SWCNTs with different side lengths and diameters is modeled by three-dimensional elastic beams and point masses. The beam element elastic properties are calculated by considering mechanical characteristics of the covalent bonds between the carbon atoms in the hexagonal lattice. The mass of each beam element is assumed as point masses at nodes coinciding with the carbon atoms. Implementing the atomistic simulation approach, the natural frequencies of zigzag and armchair SWCNTs are computed. It is observed that the... 

α-Fe with low carbon content is a base material which is commonly used in manufacturing of Reactor Pressure Vessel (RPV) of commercial nuclear power plants. Carbon is generally diffused to α-Fe matrix to improve some of its mechanical properties. The presence of carbon may alter the irradiation response of the steel. In the current study, using molecular dynamics simulations, we have investigated the influence of carbon (∼in either dispersed form or carbon-rich region as chain) in the primary damage states of α-Fe low carbon steels. It is found that carbons in dispersed form have no significant effect on the self-interstitial atoms (SIAs) in α-Fe. While, carbon-rich (C-rich as... 

Ab initio quantum mechanics and ONIOM calculations were used to study solvent and substituent effects on the reactions of 1,4-benzoquinone with cyclopentadiene and cyclohexadiene derivatives in tetrahydrofuran and greater water solvents. These calculations revealed (i) that increasing the number of electron donating methyl group substituents and (ii) the proximity of substituents to the reacting carbons (carbon atoms which contribute to the forming C-C bonds) on the diene, promote charge transfer from the diene to the dienophile in the transition state. © 2008 Science Reviews 2000 Ltd. These effects increase the negative charge on the oxygen atoms, destabilize the transition state in the... 

Finite element (FE) method is used to model radial deformation of single-walled carbon nanotube (SWCNT) under hydrostatic pressure. Elastic deformation of the nanostructure is simulated via elastic beams. Properties of the beam element are calculated by considering the stiffness of the covalent bonds between the carbon atoms in the hexagonal lattice. By applying the beam elements in a three-dimensional space, elastic properties of the SWCNT in transverse direction are obtained. In this regard, influences of diameter and tube wall thickness on the radial and circumferential elastic moduli of zigzag and armchair SWCNTs are considered. It is observed that there is a good agreement between the...