Proceedings of the 4th International Conference on

Nanostructures (ICNS4)

12-14 March 2012, Kish Island, I.R. Iran

CAR 001

CAR 003

Study of Adsorption of Dimethyl Phthalate on Graphene and Fullerene

S. F. Rastegar, N. L. Hadipour* Department of Chemistry, Tarbiat Modares University, 14117-13116, Tehran, Iran *Hadipour_n@yahoo.com

Noble Gases Effects on Electronic Transport in Graphene Nanoribbons

A. H. Mosavat b*, A. A. Shokri a, c a Department of physics, Payame Noor University (PNU), 19395-4697, Tehran, Iran, b Department of physics, Azad University of central Tehran, Tehran, Iran, c Computational Physical Sciences Research Laboratory, Department of Nano-Sciense (IPM), Tehran, Iran * ah.mosavat@gmail.com

CAR

In the research for study of changes in electronic properties of carbon allotropes upon adsorption of adsorbents, we report an investigation on the adsorption of Dimethylphtalate (DMP) on pristine graphene (PG) and fullerene using a first-principles approach based on densityfunctional theory (DFT). The adsorption energies, the net electron transfers, and densities of states (DOSs) were calculated. Our result indicates that in both cases DMP adsorption on fullerene and PG is chemisorption. In the case for fullerene DMP has a cyclic addition with a covalent bond and for PG it tiltes toward a graphene sheet. Because of this strong interaction of DMP on carbon allotropes the electronic structure of these carbon materials fully changed. The optimised distance of DMP to graphene sheet (nearest atom to sheet) is 3.28 and the binding distance of DMP and fullerene (the C-C bond) is 1.58 . Therefore we suggest that C60 and graphene could be good absorbents for DMP. Keywords: Graphene; Density functional theory; Fullerene CAR 002

We present a recursive Greens function method (RGFM) to calculate electronic transport of armchair graphene nanoribbon (AGNR) and zigzag graphene nanoribbons (ZGNR) quantum wires with randomly adsorption of monatomic gas molecules, which attached to two semiinfinite metallic leads. This approach can be used to compute electronic transport in nanostructure devices. All calculations based on the Landauer-type formula within the tight-binding approximation, which the recursive Greens function method is used to solve inhomogeneous differential equations. The effects of gas molecules adsorption on electronic properties are studied. The results show that the transmission curves of the system change by adsorption of gas molecules on GNR sheets. The results can be used to control and engineer the graphenebased systems. Keywords: Graphene; Ballistic transport; Recursive Greens function; Tight-binding CAR 004

Non-Equilibrium Molecular Dynamics Study on the Thermal and Mechanical Properties of Graphene
B. Mortazavi a, b, A. Rajabpour c*, S. Ahzi b, A. Hadizadeh kheirkhahd a Centre de Recherche Public Henri Tudor, Department of Advanced Materials and Structures, 66, rue de Luxembourg BP 144, L-4002 Esch/Alzette, Luxembourg b Institut de Mcanique des Fluides et des Solides, University of Strasbourg/ CNRS, 2 Rue Boussingault, 67000 Strasbourg, France c Department of Mechanical Engineering, Imam Khomeini International University, Qazvin, 34194-288, Iran d Department of Physics, Tarbiat Modares University, Tehran, 14115-175, Iran *arajabp@ut.ac.ir

The Effect of Edge Roughness on Transport Properties of Graphene Nanoribbons

A. Yazdanpanaha*, M. Fathipour a, A. Chaman Motlaghb a Electrical and Computer Engineering Department, University of Tehran, Tehran, Iranb Electrical and Computer Engineering Department, University of Imam Hossein, Tehran, Iran *a.yazdanpanah@ece.ut.ac.ir

In this study, the thermal conductivity and mechanical properties of single-layer graphene (SLG) are studied using non-equilibrium molecular dynamics (NEMD) simulations. The carbon atoms bonding interactions are introduced using the optimized Tersoff potential proposed by Lindsay and Broido (Physical Review B, 2010, 82, p. 209903). We found that by increasing the length, the thermal conductivity of SLG increases. Thus the length independent thermal conductivity of SLG was obtained by extrapolation of the obtained results for the infinite length. In this way, the thermal conductivity of SLG is obtained to be around 3, 000 100 W (m-K)-1 which is in a fine agreement with the latest experimental results. Furthermore, by performing the uniaxial tension tests we studied the Youngs modulus and ultimate tensile strength (UTS) of SLG. We predicted the Youngs and UTS of SLG to be around 985 and 155 GPa, respectively, which are in considerable agreement with the latest experimental results for free of defect SLG. Agreements with the experimental results verify the validity and accuracy of the molecular dynamics modelling architecture developed in this study. Keywords: Graphene; Molecular dynamics; Thermal conductivity; Mechanical properties

We have studied the effect of Line-edge roughness on the quantum transport of graphene nanoribbons (GNRs). Suppression of the transmission and conductance due to edge scattering is numerically computed. A full quantum mechanical approach is employed to investigate the effect of disorder on the electrical properties of GNRs. It is shown that edge roughness scattering plays an important role in quantum transport of GNRs. Keywords: Graphene nanoribbons; Edge roughness; Quantum transport; Scattering mechanism; Line-edge roughness CAR 005

Low-Field Phonon Limited Mobility in Graphene Nanoribbon

S. Jalilia*, A. Maroufb, M. Fathipoura a Simulation and Modelling Lab, Department of Electrical and Computer Engineering, University of Tehran, Tehran, Iran b School of Facility Engineering and Technology, Tarbiat Modares University, Tehran, Iran *s.jalili@ece.ut.ac.ir

In this work, the phonon scattering effect on low field mobility in semiconducting graphene nanoribbons has been studied. First, the graphene nanoribbon band structure is obtained through an atomistic tight binding approach including the first and third nearest neighbours effects

138

Abstract Book |INST| Sharif University of Technology|