Proceedings of the 4th International Conference on

Nanostructures (ICNS4)

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

the second order energy differences of clusters were calculated and analysed that they are consistent with the experimental data. The clusters with two and eight atoms are the most stable silver clusters. Keywords: Density functional theory; Silver cluster; Numerical atom centred orbitals; FHI-aims MOD 017

The N-doped BeO Nanotubes: A Computational Study

G. Mohseni Roozbahani*, A. Seif Department of Chemistry, Islamic Azad University, Boroujerd Branch, Boroujerd, Iran *Goodarz_mohseni@yahoo.com

sional to three-dimensional structures is observed at y = 5. Te clusters are flexible with dangling bonds, and the flexibility increases with the size of the cluster. Analysis of partial charge density and eigenvalue spectrum for Tey clusters reveals that there is no s-p hybridization and the highest occupied states are mostly non-bonding orbitals. Clusters with even number of atoms show a charge distribution approximately uniformly localized around each atom similar to the s anti-bonding orbital in the Te2 dimer. A comparison of the structural and electronic properties of the Tey clusters (y = 28) with isoelectronic sulfur and selenium clusters, shows an increasing trend in bond lengths and a decreasing trend in bond angles and binding energies from SSeTe. Keywords: Cluster; lowest energy structures; structural transition; GGA; LDA MOD 020

The properties of nitrogen doped model of (5, 5) armchair beryllium monoxide nanotubes (BeONTs) have been investigated by density functional theory (DFT) and chemical shift parameters were calculated. A BeONT consisting of 60 Be, 60 atoms of O, and having a length of 1.67 nm was studied. Each end of the nanotube was capped by ten hydrogen atoms. The calculated results indicate that by N-doping of O atom, the chemical shift (CS) parameters of 9Be and 17O atoms are un-affected but N-doping of Be atom affects the CS parameters of O atoms. These results imply that role of nitrogen as an electron acceptor is more significant in the structure for which it dopes for a Be atom. Keywords: N-doped BeO Nanotubes, Density functional theory MOD 018

The Effect of Size and Light Polarization on Oscillator Strengths and Intersubband Transitions in GaN/AlN Quantum Dot
M. H. Zarei*, M. J. Sharifi Faculty of Electrical and Computer Engineering, Shahid Beheshti University, Tehran, Iran *zarei_mohammad_h@yahoo.com

Effect of Temperature Variation on Thin Layer Growth by Monte Carlo Simulation Method
M. Abdollahi, R. S. Dariani* Department of Physics, Alzahra University, Tehran 1993891176, Iran *dariani@physics.queensu.ca

Nucleation stage and bulk growth structure are simulated with oblique angle deposition by Monte Carlo method. In nucleation and columns growth, Lennard-Jones potential has been used for atoms interaction with each other. The model based on deposition of incident particles directly under certain incident angle and particles surface diffusion. The particle surface diffusion was designed by random walk to first neighbour with probability due to potential. Our results show with increasing temperature, cluster number reduces and at certain temperature, island largest size becomes maximum. Keywords: Simulation; Temperature; Thin layer growth MOD 019

Intersubband transitions in quantum dots (QDs) for infrared light detection have been the subject of much research. Usually QDs are produced by the Stranski-Krastanov growth method, but the sizes of QDs fabricated by this method have a random distribution. The QDs absorption spectrum will therefore not be narrow enough. The main goal of this paper is to study the effect of size on the major parameters of QD photodetectors. We use a numerical method and one-band envelope function formalism for electrons in the conduction band of QDs, with a position-dependent effective mass. Assuming QDs to have a lens-like shape, embedded in a cylindrical matrix, we calculate selection rules, transition energies, and oscillator strengths for the first Z-polarized and in-plane polarized incident light transitions as a function of QD volume, base width, and height. Keywords: Quantum dot; Intersubband transitions; Infrared photodetrctors; GaN/AlN

Ab initio Calculations of Structural and Electronic Properties of Te Clusters

H. A. Shafiei Gol, A. Kshirsagar* Department of Physics, University of Pune, Pune 411 007, India *anjali@physics.unipune.ac.in

Theoretical electronic structure studies of the lowest three energy structures of Tey clusters (y = 2 20) have been carried out using density functional theory. The results obtained using local density approximation and generalized gradient approximation are compared on the basis of binding energies, second order differences in total energies, fragmentation energies and some chemical properties such as electron affinity, vertical detachment energy etc. A transition from two-dimen-

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Abstract Book |INST| Sharif University of Technology|

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