Search Results - "Peyghan, Ali Ahmadi"

Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors by Hadipour, Nasser L, Ahmadi Peyghan, Ali, Soleymanabadi, Hamed

“…Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a higher response than the pure ZnO sample to CO gas and can detect it at…”
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Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies by Ahmadi Peyghan, Ali, Hadipour, Nasser L, Bagheri, Zargham

“…By using density functional theory, we investigated the reactivity and electronic sensitivity of pristine and structurally manipulated BC2N nanotubes (BC2NNT)…”
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A first-principles study of H2S adsorption and dissociation on the AlN nanotube by Beheshtian, Javad, Ahmadi Peyghan, Ali, Bagheri, Zargham

“…Adsorption of hydrogen sulfide (H2S) onto AlN nanotube surface was investigated using density functional theory. It was found that the molecule is either…”
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A density functional study on the acidity properties of pristine and modified SiC nano-sheets by Ahmadi Peyghan, Ali, Amir Aslanzadeh, Saeed, Noei, Maziar

“…Surface acidity is an important property that is frequently used to characterize the reactivity of surfaces. NH3 is well known as a probe molecule in…”
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Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study by Eslami, Majid, Vahabi, Vahid, Ahmadi Peyghan, Ali

“…The viability of using a BN nanotube for detection of para-chloroaniline molecule was studied by means of density functional theory calculations. The results…”
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Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster by Ahmadi Peyghan, Ali, Pashangpour, Mansoureh, Bagheri, Zargham, Kamfiroozi, Mohammad

“…Chemical adsorption of one or two H atoms on an aluminum phosphide nanocluster of Al12P12 was studied, using the density functional theory. The results showed…”
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Quantum chemical study of fluorinated AlN nano-cage by Beheshtian, Javad, Peyghan, Ali Ahmadi, Bagheri, Zargham

“…► Adsorption of 1, 2, 3, and 12 F atom(s) on the Al12N12 cluster studied by DFT. ► F atom strongly prefers to be adsorbed on Al site of the cluster rather than…”
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H2O2 adsorption on the BN and SiC nanotubes: A DFT study by Soltani, Alireza, Peyghan, Ali Ahmadi, Bagheri, Zargham

“…We have performed a comparative density functional theory study on adsorption of hydrogen peroxide (H2O2) on the boron nitride and silicon carbide nanotubes…”
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Covalent functionalization of AlN nanotubes with acetylene by Baei, Mohammad T., Ahmadi Peyghan, Ali, Bagheri, Zargham

“…Covalent functionalization of a zigzag AlN nanotube (AlNNT) with acetylene molecule has been investigated using density functional theory in terms of…”
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A DFT study on the functionalization of a BN nanosheet with PC—X, (PC = phenyl carbamate, X=OCH3, CH3, NH2, NO2 and CN) by BEHESHTIAN, Javad, SOLEYMANABADI, Hamed, ALI AHMADI PEYGHAN, BAGHERI, Zargham

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Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO by Nayebzadeh, Maryam, Peyghan, Ali Ahmadi, Soleymanabadi, Hamed

“…The adsorption of nitroamine (NH2NO2) molecule was investigated on an MgO nanotube (MgONT) using density functional theory in terms of energetic, electronic…”
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Aluminum nitride nanotubes by Noei, Maziar, Soleymanabadi, Hamed, Peyghan, Ali Ahmadi

“…An AlN nanotube (AlNNT) was theoretically predicted in 2003. In comparison with the carbon nanotubes, the AlNNTs are wide-band-gap nanostructures with high…”
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Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube by Rastegar, Somayeh F., Ahmadi Peyghan, Ali, Soleymanabadi, Hamed

“…The interaction of a formaldehyde molecule with a BeO nanotube was explored by means of density functional calculations. It was found that formaldehyde prefers…”
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Sensing behavior of BN nanosheet toward nitrous oxide： A DFT study by Samadizadeh, Marjaneh, Peyghan, Ali Ahmadi, Rastegar, Somayeh F.

“…In order to develop a sensor for the detection of toxic N2O molecules, the interaction of pristine and Aldoped BN nanosheets with an N2O molecule was…”
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Response of Si- and Al-doped graphenes toward HCN: A computational study by Rastegar, Somayeh F., Peyghan, Ali Ahmadi, Hadipour, Nasser L.

“…▸ Sensitivity of Si- and Al-doped graphene (SiG and AlG) toward HCN is investigated. ▸ The electronic properties of AlG are significantly changed in the…”
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A first-principles study of the adsorption behavior of CO on Al- and Ga-doped single-walled BN nanotubes by Peyghan, Ali Ahmadi, Soltani, Alireza, Pahlevani, Amin Allah, Kanani, Yaser, Khajeh, Soheila

“…► The adsorption energy of CO molecule on surfaces of Al- and Ga-doped (6, 0), (8, 0), and (5, 5) BNNTs are studied. ► Binding energy of CO on outer walls of…”
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Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes by Beheshtian, Javad, Baei, Mohammad T., Peyghan, Ali Ahmadi

“…Behavior of CO adsorption on the surface of BN, AlN, BP, and AlP nanotubes was investigated using density functional theory calculations, by means of B3LYP and…”
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DFT study on the functionalization of a BN nanotube with sulfamide by Beheshtian, Javad, Peyghan, Ali Ahmadi, Tabar, Mohammad Bigdeli, Bagheri, Zargham

“…► A BN nanotube functionalization with sulfamide is investigated using DFT. ► Electronic properties of the tube are slightly changed upon the…”
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Carbon nitride nanotube as a sensor for alkali and alkaline earth cations by Beheshtian, Javad, Baei, Mohammad T., Bagheri, Zargham, Peyghan, Ali Ahmadi

“…► Adsorption of alkali and alkaline earth cations on a CN nanotube studied by DFT. ► The alkaline cation adsorption may raise potential barrier of the electron…”
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Ammonia monitoring by carbon nitride nanotubes: A density functional study by Beheshtian, Javad, Noei, Maziar, Soleymanabadi, Hammed, Peyghan, Ali Ahmadi

“…The adsorption of one to three NH3 molecule(s) on the exterior surface of a carbon nitride nanotube (CNNT) has been investigated using density functional…”
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