ORIGINAL_ARTICLE
Aniline Adsorption on the Surface of a BN Nanotube: A Computational Study
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward aniline (C6H5NH2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al atomes, the adsorption energy of aniline molecule was increase. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -27.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for aniline and can be used in separation processes aniline. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of aniline an electrical signal is generating directly and therefore can potentially be used for aniline sensors.
https://www.ijnc.ir/article_7203_f51e3fd7dc9cd021dcebfab801167e58.pdf
2014-01-01
1
9
10.22034/ijnc.2014.7203
sensor
Nanotube
DFT
Aniline
Maziar
Noei
1
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
LEAD_AUTHOR
Shima
Ebadola
shima_ebadollahi@yahoo.com
2
Department of Chemistry, College of chemistry Yadegar Emam Khomeini Branch, Tehran, Iran
AUTHOR
Ali Akbar
Salari
alisalari_che@hotmail.com
3
Department of Chemistry, College of chemistry Yadegar Emam Khomeini Branch, Tehran, Iran
AUTHOR
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1
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2
[3 ] Y. Wu, W. Zhang, W.Sun and D. Yin, Microcosm study on aniline degradation in weihe riverbed sediments under denitrification conditions, J. North-west. Polytech. Univ. ( ).
3
[ 4] S.Iijima, Science of Fullerenes and carbon nanotubes,Nature ( ).
4
[ 5] G.Hummer,Water, protonund ion transport:from nanotubes to proteins ,Mol.Phys. ( )
5
[ 6] B.E. Zhu,Z.Y. Pan,M.Hou,D.Cheng,andY.X.Wang Melting behavior of gold nanowires in carbon,Mol.Phys. ( )
6
[7 ]F.R. Hung, G. Dudziak, M. Sliwinska-Barthkowiak, and K.E.Gubbins,Freezing/melting behavior within carbon nanotubes. Mol.Phys. ( ).
7
[8 ]D.W.H. Fam, Al. Palaniappan, A.I.Y. Tok, B.Liedberg, and S.M.Moochhala,Sens. Areview on technological aspects in fluencingcommercializatior of carbon nanotube sensors. Actuators B: Chem. , I ( )
8
[9 ]I.Cabria, M.J.Lopez, and J.A.Alonso, Comp. Mater. Density Functional calculations of hydrogen adsorption on boron nanotubes and boron sheets. Sci. , ( ).
9
[ 10] S.Hou, Z.Shen, J. Zhang, X.Zhao, and Z.Xue, Abinitio calculations on the ope
10
ORIGINAL_ARTICLE
First Princiles Study of the Electron Transport Properties of Buthane-dithiol Nano-Molecular Wire
We report a first-principles study of electrical transport in a single molecular conductor consisting of a buthane-dithiol sandwiched between two Au (100) electrodes. We show that the current was increased by increasing of the external voltage biases. The projected density of states (PDOS) and transmission coefficients (T(E)) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Therefore, we propose that the most origin of electron transport mechanism in molecular devices is caused by the characteristics of both the molecule and the electrodes as well as their cooperation, not necessarily only by the inherent properties of certain species of molecules themselves.
https://www.ijnc.ir/article_7204_a383a1d9c2c484b4bbbed5052d0415bf.pdf
2014-01-01
10
21
10.22034/ijnc.2014.7204
single molecular conductor
Au(100) electrodes
DFT
buthane-dithiol
Roya
Ahmadi
1
Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, T ehran,Iran
LEAD_AUTHOR
Masoud
Darvish Ganji
2
Depatment of chemistry, Azad University of Ghaemshahr, Iran
AUTHOR
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ORIGINAL_ARTICLE
Adsorption of Ethanol by Using BN Nanotube: A DFT Study
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C2H5OH molecules by using density functional theory (DFT) calculations . It was founding that the adsorption energy(Ead) of ethanol on the pristine nanotubes is about -51.5 kJ / mol, but when the nanotube has been doped with Si and Al atoms , the adsorption and recovery time changed and the sensitivity of nanotube toward ethanol was increased. Calculations showed that when the nanotube is doping ,the adsorption energy(Ead) is about -20.2 kJ/mol that leads to decrease the recovery time and also due to doping the nanotube with Si , the amount of HOMO/LUMO energy gap (Eg)will reduce significantly . Therefore , when C2H5OH molecule toward to BBNT, the nanotube has produced electrical signals and it seems that these nanotubes can be used as adsorbents for the sensors which are sensitive about C2H5OH molecule.
https://www.ijnc.ir/article_7205_4aac183e4d42013dd6d388fd3e0b7ad7.pdf
2014-01-01
22
29
10.22034/ijnc.2014.7205
sensor
Nanotube
DFT
Maziar
Noei
1
Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
LEAD_AUTHOR
Mojgan
Ghaemizadeh
2
Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran
AUTHOR
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12
ORIGINAL_ARTICLE
The Study of Substituent Effect on Osmabenzene Complexes
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO2, CHO, and COOH. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The NICS calculations indicate a correlation between NICS(1.5) and the hardness in all species. Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between r(Os-C) bonds and the electron density of bond critical point in all species
https://www.ijnc.ir/article_7206_3104d51c63f7cbc6af6c5178fabd9855.pdf
2014-01-01
30
40
10.22034/ijnc.2014.7206
Osmabenzene
substituent effect
DFT calculations
(QTAIM)
(NICS)
Reza
Ghiasi
1
Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University,Tehran, Iran
LEAD_AUTHOR
Roya
Ahmadi
2
Department of Chemistry, Faculty of Basic Sciences, Islamic Azad University, Yadegar Emam Khomeini Branch, T ehran,Iran
AUTHOR
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27
ORIGINAL_ARTICLE
Determination of Amitriptyline Using Bromate-Bromide and Two Dyes
Abstract: Spectrophotometric studies were successfully used in quantitative analysis of Amitriptyline Hydrochloride (ATH) Two new methods using spectrophotometry are described for the determination of (ATH) with potassium bromate as the oxidizing agent and acid dyes, Methyl orange and Indigo carmine. Both spectrophotometric methods are based on the oxidation of mentioned drugs by a known excess of bromate in acid medium and in the presence of excess of bromide followed by estimation of surplus oxidant by reacting with either Indigo carmine (method A) or Methyl orange (method B), and measuring the absorbance at 609 or 507 nm
https://www.ijnc.ir/article_9809_451bf61e9555e3d3df3a199a2a5303d2.pdf
2014-01-01
41
50
10.22034/ijnc.2014.9809
Spectrophotometric
Amitriptyline Hydrochloride
Methyl orange
Azar
Bagheri Gh
1
Department of Chemistry, Center Tehran Branch, Islamic Azad University, Tehran, Iran
LEAD_AUTHOR
Mahnaz
Bagheri
2
Institutes of Standards and Industrial Research of Iran, Tehran, Iran
AUTHOR
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17