Loading...
Search for:
nahali--m
0.127 seconds
Total 19331 records
Electronic and Structural Properties of Neutral, Anionic, and Cationic RhxCu4-x (x = 0-4) Small Clusters: A DFT Study
, Article Journal of Cluster Science ; Volume 24, Issue 1 , 2013 , Pages 273-287 ; 10407278 (ISSN) ; Gobal, F ; Nahali, N ; Nahali, M ; Sharif University of Technology
2013
Abstract
In this study, electronic structure, stability, and tendency to exchange electron of neutral, anionic, and cationic RhxCu4-x (x = 0-4) small clusters were investigated by density functional theory calculations. For neutral small clusters, it was found that the most stable structures of Rh4, Rh3Cu and Rh2Cu2 have distorted tetrahedral shape while the most stable structures of RhCu3 and Cu4 have quasi-planer shape. Adding charges to the clusters, caused shapes of the most stable structures undergo variations. Stabilities of the neutral, anionic, and cationic clusters decrease linearly with increasing the copper content. In addition, calculated chemical harnesses indicated that the small...
A comparative DFT study of atomic and molecular oxygen adsorption on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters
, Article Journal of Molecular Structure: THEOCHEM ; Volume 959, Issue 1-3 , 2010 , Pages 15-21 ; 01661280 (ISSN) ; Arab, R ; Nahali, M ; Sharif University of Technology
2010
Abstract
Adsorption of molecular and atomic oxygen on neutral and negatively charged PdxCu3-x (x=0-3) nano-clusters have been studied by density functional theory. It has been observed that modes and energies of adsorption strongly depend on the charge and composition of the nano-clusters. The most stable adsorption mode for molecular oxygen on neutral Pd/Cu nano-clusters is to bridge Pd-Cu site (adsorption energy=-103.7kJmol-1) while on negatively charged nano-clusters bridging of Pd-Pd or Cu-Cu are more stable adsorption modes (adsorption energies=-140.9 and -172.9kJmol-1). Also, the most stable adsorption mode for atomic oxygen on neutral Pd/Cu nano-clusters is on the hollow site (adsorption...
Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation
, Article Chemical Physics ; Volume 358, Issue 3 , 2009 , Pages 185-195 ; 03010104 (ISSN) ; Abbaspour, M ; Namayandeh Jorabchi, M ; Nahali, M ; Sharif University of Technology
2009
Abstract
A new pair-potential energy function of nitrogen has been determined via the inversion of reduced viscosity collision integrals and fitted to obtain an analytical potential form. The pair-potential reproduces the second virial coefficient, viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor of nitrogen in a good accordance with experimental data over wide ranges of temperatures and densities. We have also performed the molecular dynamics simulation to obtain pressure, internal energy, heat capacity at constant volume, and self-diffusion coefficient of nitrogen at different temperatures and densities using our calculated pair-potential and some other...
Density Functional Study of Adsorption of Small Molecules on Nano-Clusters
, Ph.D. Dissertation Sharif University of Technology ; Gobal, Fereydoon (Supervisor)
Abstract
This work investigates adsorption and possible dissociation of a number of small molecules on small clusters and carbonic surface. Theoretical study of carbon monoxide adsorption on SixGe4_x(x=0–4) nano-clusters has been carried out using MPW1B95 density functional. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational frequency changes occur in the bridge structures while the most stable structures occur when CO adsorbs on one silicon atom in a flat surface. Adsorption energies of CO on one Si atom are by far more negative than the corresponding value for on Ge atom. Theoretical...
First principles study of oxygen adsorption on nickel-doped graphite
, Article Molecular Physics ; Volume 110, Issue 13 , Feb , 2012 , Pages 1437-1445 ; 00268976 (ISSN) ; Gobal, F ; Sharif University of Technology
2012
Abstract
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...
Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters
, Article Molecular Physics ; Volume 109, Issue 2 , 2011 , Pages 229-237 ; 00268976 (ISSN) ; Gobal, F ; Sharif University of Technology
2011
Abstract
Theoretical study of nitrogen monoxide adsorption on small Six (x = 3-5) clusters has been carried out using the advanced hybrid meta-density functional method of Truhlar (MPW1B95). MG3 semi-diffuse basis sets were employed to improve the results. The geometry, adsorption energy, natural bond orbital charge, natural population analysis (NPA)-derived spin density and vibrational frequency of NO adsorption on all optimized nanoclusters were investigated. Also using the NPA, we have investigated the change of bond orders through adsorption. It has been found that NO is capable of making n-centre bonds (n = 1-4) from the nitrogen side but bonds to one site from the oxygen end. In the later case...
Adsorption of carbon monoxide on SixGe4-x(x = 0-4) nano-clusters: A hybrid meta density functional study
, Article Molecular Physics ; Volume 108, Issue 10 , 2010 , Pages 1317-1327 ; 00268976 (ISSN) ; Gobal, F ; Sharif University of Technology
2010
Abstract
Theoretical study of carbon monoxide adsorption on SixGe4 - x(x = 0-4) nano-clusters has been carried out using advanced hybrid meta density functional method of Truhlar (MPW1B95). MG3 semi-diffuse (MG3S) and correlation consistent valence basis sets with relativistic core potential were employed to improve the results. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. The geometry, adsorption energy, charge distribution, and vibrational frequency of CO adsorption on all possible structures were investigated. The maximum vibrational...
A DFT study of carbon monoxide adsorption on a Si4 nano-cluster
, Article Molecular Physics ; Volume 107, Issue 17 , 2009 , Pages 1805-1810 ; 00268976 (ISSN) ; Gobal, F ; Sharif University of Technology
2009
Abstract
Using the gradient-corrected hybrid density functional method of Predew, Burke, and Ernzerhof (PBEPBE) and the new hybrid meta-density functional method of Truhlar (MPW1B95), the geometry, adsorption energy, vibrational frequency, and charge distribution of carbon monoxide adsorption on a Si4 nano-cluster has been studied. Taking into account spin multicipility in the calculations, a new stable structure of CO absorbed on the Si4 cluster has been found, in addition to the previously reported structures. Exhaustive vibrational frequency analysis of optimized structures shows that some of the formerly reported structures have imaginary vibrational frequencies and are not proper stable...
Adsorption and dissociation of hydrogen peroxide on small Pd xM3-x (M = Pt, Cu; X = 1-3) clusters: A hybrid density functional study
, Article Molecular Physics ; Volume 109, Issue 14 , May , 2011 , Pages 1797-1804 ; 00268976 (ISSN) ; Gobal, F ; Arab, R ; Sharif University of Technology
2011
Abstract
The adsorption and dissociation of H2O2 on small PdxM3-x (M=Pt, Cu; x = 1-3) clusters is investigated using the B3PW91 hybrid density functional method. Natural bond orbitals are analysed to obtain partial charges on atoms, dipole moments, bond orders, and hybrid orbitals of the PdxM3-x-H2O2 systems. The calculated adsorption energies are in the range of -0.32 to -2.12 eV. Generally, H2O2 adsorbs on top positions through one of its oxygen atoms and only in a few cases reacts with the cluster through both oxygen and hydrogen sides. In the latter case the cluster sites which are negatively charged interact with the hydrogen atoms. Interestingly, on the triplet Pd2Pt cluster, H2O2 dissociates...
Probability of missed detection as a criterion for receiver placement in MIMO PCL
, Article IEEE National Radar Conference - Proceedings, 7 May 2012 through 11 May 2012, Atlanta, GA ; 2012 , Pages 0924-0927 ; 10975659 (ISSN) ; 9781467306584 (ISBN) ; Chitgarha, M. M ; Radmard, M ; Nayebi, M. M ; Sharif University of Technology
IEEE
2012
Abstract
Using multiple antennas at the transmit and receive sides of a passive radar brings both the benefits of MIMO radar and passive radar. However one of the obstacles arisen in such configuration is the receive antennas placement in proper positions so that the radar performance is improved. Here we just consider the case of positioning one receiver among multiple illuminators of opportunity. Indeed it is a start for the solution of optimizing the geometry of the multiple receivers in a passive radar
An efficient method for the ring opening of epoxides with aromatic amines by Sb(III) chloride under microwave irradiation
, Article Journal of Chemical Research ; Issue 4 , 2008 , Pages 220-221 ; 03082342 (ISSN) ; Hashemi, M. M ; Mottaghi, M. M ; Foroughi, M. M ; Sharif University of Technology
2008
Abstract
SbCl3 supported on montmorillonite K-10 is an efficient catalyst for the ring opening of epoxides with aromatic amines under solvent-free conditions and microwave irradiation to give the corresponding b-amino alcohols in high yields with high regioselectivity
MIMO radar signal design to improve the MIMO ambiguity function via maximizing its peak
, Article Signal Processing ; Volume 118 , 2016 , Pages 139-152 ; 01651684 (ISSN) ; Radmard, M ; Nazari Majd, M ; Karbasi, S. M ; Nayebi, M. M ; Sharif University of Technology
Elsevier
2016
Abstract
One of the important obstacles in MIMO (Multiple Input Multiple Output) radars is the issue of designing proper transmit signals. Indeed, the capability of signal design is a significant advantage in MIMO radars, through which, the system can achieve much better performance. Many different aspects of this performance improvement have been considered yet, and the transmit signals have been designed to attain such goal, e.g., getting higher SNR or better detector's performance at the receiver. However, an important tool for evaluating the radar's performance is its ambiguity function. In this paper, we consider the problem of transmit signal design, in order to optimize the ambiguity function...
Detection-localization tradeoff in MIMO radars
, Article Radioengineering ; Volume 26, Issue 2 , 2017 , Pages 581-587 ; 12102512 (ISSN) ; Radmard, M ; Chitgarha, M. M ; Bastani, M. H ; Nayebi, M. M ; Sharif University of Technology
2017
Abstract
Two gains play key roles in recently developed MIMO wireless communication systems: "spatial diversity" gain and "spatial multiplexing" gain. The diversity gain refers to the capability to decrease the error rate of the MIMO channel, while the multiplexing gain implicitly refers to the amount of increase in the capacity of the MIMO channel. It has been shown that there is a fundamental tradeoff between these two types of gains, meaning interplay between increasing reliability (via an increase in the diversity gain) and increasing data rate (via an increase in the multiplexing gain). On the other hand, recently, MIMO radars have attracted much attention for their superior ability to enhance...
Antenna placement and power allocation optimization in MIMO detection
, Article IEEE Transactions on Aerospace and Electronic Systems ; Vol. 50, Issue 2 , April , 2014 , pp. 1468-1478 ; Chitgarha, M. M ; Majd, M. N ; Nayebi, M. M ; Sharif University of Technology
2014
Abstract
It is a well known fact that using multiple antennas at transmit and receive sides improves the detection performance. However, in such multiple-input multiple-output (MIMO) configuration, proper positioning of transmitters and receivers is a big challenge that can have significant influence on the performance of the overall system. In addition, determining the power of each transmitter under a total power constraint is a problem that should be solved in order to enhance the performance and coverage of such a system. In this paper, we design the Neyman-Pearson detector under the Rayleigh scatter model and use it to introduce a criterion for the antenna placement at both transmit and receive...
Ambiguity function of MIMO radar with widely separated antennas
, Article Proceedings International Radar Symposium ; 16 -18 June , 2014 ; ISSN: 21555753 ; Chitgarha, M. M ; Nazari Majd, M ; Nayebi, M. M ; Sharif University of Technology
2014
Abstract
There has been much interest, recently, towards exploiting the Multiple-Input Multiple-Output (MIMO) technique in radar. It is shown that using multiple antennas at transmit and receive sides can improve the performance of the system. However, in order to analyze the system's performance, its ambiguity function, i.e. the ambiguity function of a MIMO radar, is needed to be defined. In this paper, beginning from the information theoretic definitions, we derive such function, specifically for a MIMO radar with widely separated antennas
Choosing the position of the receiver in a MISO passive radar system
, Article European Microwave Week 2012: "Space for Microwaves", EuMW 2012, Conference Proceedings - 9th European Radar Conference, EuRAD 2012 ; 2012 , Pages 318-321 ; 9782874870293 (ISBN) ; Majd, M. N ; Radmard, M ; Nayebi, M. M ; Sharif University of Technology
2012
Abstract
By combining the two ideas of MIMO (Multiple Input Multiple Output) and PCL (Passive Coherent Location) in radar, one can achieve the advantages of both recently developed techniques simultaneously. While using multiple antennas at the receive side provides a spatial diversity of the object to be detected, using multiple illuminators of opportunity, most importantly, makes the radar covert to the interceptors. One obstacle in such MIMO configuration is choosing the positions of the receive antennas. In this paper, after analyzing the Neyman-Pearson detector for the DVB-T based PCL, we introduce the probability of missed detection as a criterion to place the receive antenna. Here, we only...
Adaptive filtering techniques in passive radar
, Article Proceedings International Radar Symposium, Dresden ; Volume 2 , June , 2013 , Pages 1067-1078 ; 21555753 (ISSN) ; 9783954042234 (ISBN) ; Radmard, M ; Majd, M. N ; Nayebi, M. M ; Sharif University of Technology
2013
Abstract
One of the most important obstacles in passive radar applications is removing the direct signal from the target channel. Otherwise, week echoes from the targets in the target channel would be ignored due to the limited dynamic range of the system. One of the most effective techniques in this field is using adaptive filters. In this paper various adaptive filters are introduced and their performances are shown and compared
Ambiguity function based receiver placement in multi-site radar
, Article 2016 CIE International Conference on Radar, RADAR 2016, 10 October 2016 through 13 October 2016 ; 2017 ; 9781509048281 (ISBN) ; Chitgarha, M. M ; Nazari Majd, M ; Nayebi, M. M ; Sharif University of Technology
2017
Abstract
It has been shown that using multiple antennas in a radar system improves the performance considerably, since multiple target echoes are received from different aspect angles of the target. In this way, the target detection is improved. However, when using multiple antennas, some problems, such as designing the transmit signals, synchronization, etc. emerge that should be solved. One of such problems is the receiver placement. Receiver placement deals with choosing a proper position for the receive antenna in order to optimize the whole system's performance. In this paper, a receiver placement procedure based on improving the radar ambiguity function is proposed for the case of a multisite...
Improving MIMO radar's performance through receivers' positioning
, Article IET Signal Processing ; Volume 11, Issue 5 , 2017 , Pages 622-630 ; 17519675 (ISSN) ; Radmard, M ; Nazari Majd, M ; Nayebi, M. M ; Sharif University of Technology
Institution of Engineering and Technology
2017
Abstract
By employing the MIMO (multiple-input-multiple-output) technology in radar, some new problems emerged, that, in order to benefit the MIMO gains in radar, it was necessary to solve them suitably. One of such obstacles is determining the positions of receive antennas in a MIMO radar system with widely separated antennas (WS MIMO radar), since it is shown that the antennas' positions affect the whole system's performance considerably. In this study, a proper receivers' positioning procedure is proposed. To do this end, four criteria are developed based on the proposed MIMO detector and the MIMO ambiguity function. The simulations verify that the proposed positioning procedure improves the...
Silylation of hydroxy groups with HMDS under microwave irradiation and solvent-free conditions
, Article Phosphorus, Sulfur and Silicon and Related Elements ; Volume 177, Issue 2 , 2002 , Pages 289-292 ; 10426507 (ISSN) ; Saidi, M. R ; Bolourtchian, M ; Heravi, M. M ; Sharif University of Technology
2002
Abstract
Phenols and alcohols are silylated with hexamethyldisilazane (HMDS) under microwave irradiation in solvent-free condition in good to excellent yields