You are on page 1of 1

Proceedings of the 4th International Conference on

Nanostructures (ICNS4)

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


Department of Physics, Payamenour University, Tehran, Iran Institute for Nanotechnology and Advanced Materials, Materials and Energy Research Canter, Karaj, Iran *maryamroozbehi@yahoo.com
a b

MOD 039

We have done a comparative study on theoretical model and experimental results of synthesized nanowires grown by the vapor-liquid-solid (VLS) mechanism during chemical vapour transport and condensation (TCRVTD) process. The dependence of length-diameter of nanowire has shown the conventional adsorption-induced model, the diffusion-induced model, and the model of nucleation-mediated for growing on the liquidsolid interface. In particular, it is shown that the length-diameter curves of nanowires have been converted from decreasing to increasing behaviour at a certain critical diameter. In addition, experimental results are in good agreement with the theoretical predictions. Keywords: Vapour-liquid-solid (VLS); Length-diameter dependence MOD 037

Monte Carlo Simulation of a Confined Two Dimensional Liquid Crystal Nano-layer


S. Davatolhagh*, S. Foroozan Department of Physics, College of Sciences Shiraz University, Shiraz, 71454, Iran *Davatolhagh@susc.ac.ir

we study certain structural and transport properties of a two dimensional liquid crystal in a nano-layer composed of hard ellipses by Monte Carlo simulation. We measure properties such as angular number density, order parameter, rotational and translational mean square displacement (MSD) near a monolayer both in laboratory and body frame of ellipses. The result shows that the effect of the existence of the walls on the molecular fluid motion and their structure, especially near the walls, is significant. Keywords: Nano-layer; Hard Ellipse; Monte Carlo MOD 040

Electronic and Magnetic Properies of Single Transition Metal (Fe, Co and Ni) Atomic Chains Encapsulated in Carbon Nanotubes
B. Ghaderi *, A. A. Shokri a Department of Physics, Islamic Azad University North Tehran branch, Tehran, Iran b Department of Physics, Payame Noor University (PNU), 19395-4697, Iran c Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for studies in theoretical Physics and Mathematics (IPM), Tehran, 19395-5531, Iran *bahareghaderi90@yahoo.com
a a, b, c

Half-Metallicity at the zinc-blend (zb)-CrSb/Ga0.87In0.13As Heterojunction; Sb/(Ga, In) (001) Junction


Z. Soltania*, M. Moradib a Department of Physics, Shiraz Branch, Islamic Azad University, Shiraz, Iran b Department of Physics, Shiraz University, Shiraz, 71454, Iran *zsoltany@yahoo.com

The structural, electronic and magnetic properties of (8, 0) and (8, 8) carbon nanotubes (CNT) in the presence of transition metal atomic chains (Fe, Ni, Co) have been studied by the first principles density functional theory. Our results show that the spin polarization is depended on some parameters such as radii of nanotubes and types of transition metal chains. The magnetic moment of atomic chains decreases by increasing the hybridization between 3d orbital of transition metal and 2s and 2p orbitals of carbon nanotubes. Keywords: Spin polarization; CNT; Magnetic moment; Transition metal MOD 038

Density-dependent Configurations of Water inside Carbon Nanotubes


M. Sadeghia, G. A. Parsafara, b* a Institute for Nanoscience and Nanotechnology (INST), Sharif University of Technology, Tehran, Iran. b Department of Chemistry, Sharif University of Technology, Tehran, Iran. *Parsafar@sharif.edu

First-principles calculations are performed to investigate the electronic properties and band alignment of Sb/(Ga, In) junction in the zinc-blend (zb)-CrSb/Ga0.87In0.13As (001) heterojunction. In our previous article, we considered only Cr/As and Sb/Ga junction of this heterojunction; but to be sure about preserving half-metallicity at this heterojunction, we should study the Sb/(Ga, In) junction that is especially different from the previous ones: It contains Indium atoms that have states of energy that are completely different from Ga atoms and therefore can change the results of calculations on Sb/Ga junction. The results of Sb/ (Ga, In) junction confirm that half-metallicity persists at the interface and band alignment imply that the majority spin can be injected into Ga0.87In0.13As without being flipped to the conduction bands of the minority spin. Consequently, the CrSb/Ga0.87In0.13As heterojunction can be potentially useful in the field of spintronics. According to our results on the zb-CrSb/Ga0.87In0.13As (001) heterojunction, we concluded that if the CrSb/(Ga, In)As (001) heterojunction is made in a manner that its interface be Cr/As (that is possible with epitaxial growth), it would be so suitable for spintronic devices in nano-electronics. Keywords: Half-metal; Spintronic; Nano-electronics; Heterojunction; Density functional theory

Water inside carbon nanotubes as an example of nano-confined water has gained a noticeable attention, in both theoretical and applied aspects. Molecular simulation has played a major role in the studies in this field. Here we present a Monte Carlo simulation of water inside carbon nanotubes with different radii. The simulation results show that the change in the configuration of water molecules inside the carbon nanotube causes noticeable changes in the physical properties of this system. The effect of density on the configuration of water inside the carbon nanotubes is studied by calculating radial and axial pressure components and the configurational energy of water molecules. Keywords: Water; Carbon nanotubes; Monte Carlo; Configurations

........................................................ .................................................................... .................................................................... .................................................................... .................................................................... .................................................................... ....................................................................


NOTE

Abstract Book |INST| Sharif University of Technology|

177

MOD

You might also like