Sharif Digital Repository

Since the advent of graphene, the two-dimension allotrope of carbon, there has been a growing interest in calculation of quantum mechanical properties of this crystal and its derivatives. To this end, the tight-binding model has been in frequent use for a relatively long period of time. This review, presents an in-depth survey on this method as possible to graphene and two of the most important related structures, graphene anti-dot lattice, and graphane. The two latter derivatives of graphene are semiconducting, while graphane is semimetallic. We present band structure and quantum mechanical orbital calculations and justify the results with the density function theory  

Risperidone (RIS), one of the typical antipsychotics drugs, originally approved to be used for the mental illness treatment, especially schizophrenia, bipolar disorder, autism and major depression. In the present study, different carbon nanostructures including functionalized multi-walled carbon nanotubes (F-MWCNTs), carbon nanoparticles, nanodiamond-graphite and reduced graphene oxide were employed for modification of the surface of glassy carbon electrode (GCE) for ultrasensitive detection of RIS. The most significant increase in the anodic peak current of RIS was observed on F-MWCNTs-modified electrode (compared to the other modified electrodes and bare GCE). The influence of different... 

The authors demonstrate efficient direct electron transfer from the enzyme glucose oxidase to vertically aligned gold nanorods with a diameter of ~160 nm and a length of ~2 μm that are covalently linkage to a 3-dimensional network of reduced graphene oxide nanosheets. The assembly can be prepared by a 2-step electrochemical procedure. This hybrid structure holds the enzyme in a favorable position while retaining its functionality that ultimately provides enhanced performance for enzymatic sensing of glucose without utilizing mediators. The nanorod assembly was applied to the voltammetric detection of glucose. Figures of merit include an electrochemical sensitivity of 12 μA·mM−1·cm−2... 

Continuum-based modeling of nanostructures is an efficient and suitable method to study the behavior of these structures when the deformation can be considered homogeneous. This paper is concerned about multiscale nonlinear tensorial constitutive modeling of carbon nanostructures based on the interatomic potentials. The proposed constitutive model is a tensorial equation relating the second Piola-Kirchhoff stress tensor to Green-Lagrange strain tensor. For carbon nanotubes, some modifications are made on the planar representative volume element (RVE) to account for the curved atomic structure resulting a non-planar RVE. Using the proposed constitutive model, the elastic behavior of the... 

For the rapid detection of hyperglycemia in human blood, we adopted a facile and two-step electrochemical procedure to prepare nickel/reduced graphene oxide (rGO) hybrid electrodes in the framework of a three-dimensional (3D) nanostructure. High-density and vertically-aligned nickel submicrorods with an average diameter of 155 ± 15 nm and a length of 7 ± 1 μm (an aspect ratio of about 40-50) were prepared by template-mediated electrochemical deposition techniques. Networks of rGO nanosheets between the rod-shaped arrays were formed by the cathodic electrophoretic deposition method. The synergistic effect of nickel morphology (planar and high-density rod-shaped arrays) and graphene oxide... 

In this paper, the mechanical properties of graphene nanosheets are evaluated based on the nonlinear modified Morse model. The interatomic interactions including stretching and bending of the covalent bonds between carbon atoms, are replaced by nonlinear extensional and torsional spring-like elements. The finite element method is implemented to analyze the model under different loading conditions and linear characteristics of the graphene structure including the Young's modulus, surface modulus, shear modulus and Poisson's ratio are evaluated for various geometries and chirality where these properties are shown to be size and aspect ratio dependent. It is also found that when the dimensions... 

A wide variety of carbon nanostructures were generated by a Q-switched Nd : YAG laser (1064 nm) while mostly nanodiamonds were created by an ArF excimer laser (193 nm) in deionized water. They were characterized by transmission electron microscopy, Raman spectroscopy and x-ray photoelectron spectroscopy. It was found that the IR laser affected the morphology and structure of the nanostructures due to the higher inverse bremsstrahlung absorption rate within the plasma plume with respect to the UV laser. Moreover, laser-induced breakdown spectroscopy was carried out so that the plasma created by the IR laser was more energetic than that generated by the UV laser  

Dynamic and static fracture properties of Graphene Sheets (GSs) and Carbon nanotubes (CNTs) with different sizes are investigated based on an empirical inter-atomic potential function that can simulate nonlinear large deflections of nanostructures. Dynamic fracture of GSs and CNTs are studied based on wave propagation analysis in these nanostructures in a wide range of strain-rates. It is shown that wave propagation velocity is independent from strain-rate while dependent on the nanostructure size and approaches to 2.2×10 4m/s for long GSs. Also, fracture strain shows extensive changes versus strain-rate, which has not been reported before. Fracture stress is determined as 115GPa for GSs and... 

Local photodegradation of graphene oxide sheets at the tip of ZnO nanorods was used to achieve semiconducting graphene nanomeshes. The chemically exfoliated graphene oxide sheets, with a thickness of ∼0.9 nm, were deposited on quartz substrates. Vertically aligned ZnO nanorod arrays with diameters of 140 nm and lengths of <1 μm were grown on a glass substrate by using a hydrothermal method. The graphene oxide sheets were physically attached to the tip of the ZnO nanorods by assembling the sheets on the nanorods. UV-assisted photodegradation of the graphene oxide sheets (with dimension of ∼5 × 5 μm) at a contact place with the ZnO nanorods resulted in graphene nanomeshes with a pore size of... 

In recent years carbon nanotubes and other carbon nanostructures such as graphene sheets have attracted a lot of attention due to their unique mechanical, thermal and electrical properties. These structures can be used in desalination of sea water, removal of hazardous substances from water tanks, gases separation, and so on. The nanoporous single layer graphene membranes are very efficient for desalinating water due to their very low thickness. In this method, water-flow thorough the membrane and salt rejection strongly depend on the applied pressure and size of nanopores that are created in graphene membrane. In this study, the mechanism of passing water and salt ions through nanoporous... 

Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics... 

Background: Study of nanostructure-protein interaction for development of various types of nano-devices is very essential. Among carbon nanostructures, carbon nanotube (CNT) provides a suitable platform for functionalization by proteins. Previous studies have confirmed that the CNT induces changes in the protein structure. Methods: Molecular dynamics (MD) simulation study was employed to illustrate the changes occurring in the protein G (PGB) in the presence of a CNT. In order to predict the PGB surface patches for the CNT, Autodock tools were utilized. Results: Docking results indicate the presence of two different surface patches with diverse amino acids: the dominant polar residues in the...