O2 dissociation on the side wall of aluminum nitride nanotube: a DFT investigation

2015 ◽  
Vol 213 ◽  
pp. 139-149 ◽  
Author(s):  
Xianyan Xu ◽  
Wei Ren ◽  
Huiying Xu ◽  
Xuepeng Zhang ◽  
Xiaowei Zheng ◽  
...  
Keyword(s):  
Aluminum Nitride ◽  
Side Wall ◽  
Aluminum Nitride Nanotube ◽  
O2 Dissociation

DFT Studies on the Interaction of an Open-Ended Single-Walled Aluminum Nitride Nanotube (AlNNT) with Gas Molecules

2012 ◽  
Vol 116 (8) ◽  
pp. 4957-4964 ◽  
Author(s):  
Wen-guang Liu ◽  
Guang-hui Chen ◽  
Xiao-chun Huang ◽  
Di Wu ◽  
Yun-peng Yu
Keyword(s):  
Aluminum Nitride ◽  
Dft Studies ◽  
Aluminum Nitride Nanotube ◽  
Gas Molecules

Sensing of ozone (O3) molecule via pristine singe-walled aluminum nitride nanotube: A DFT study

2016 ◽  
Vol 89 ◽  
pp. 390-397 ◽  
Author(s):  
Saeedeh Kamalinahad ◽  
Mohammad Solimannejad ◽  
Ehsan Shakerzadeh
Keyword(s):  
Aluminum Nitride ◽  
Dft Study ◽  
Aluminum Nitride Nanotube

Carbon and silicon substitution in (4, 4) aluminum nitride nanotube — Density functional study of 27Al and 14N electric field gradient tensors

2008 ◽  
Vol 86 (8) ◽  
pp. 745-750 ◽  
Author(s):  
Ahmad Seif ◽  
Mehran Aghaie ◽  
Hossein Aghaie
Keyword(s):  
Density Functional Theory ◽  
Aluminum Nitride ◽  
Density Functional ◽  
Computational Study ◽  
Coupling Constants ◽  
Functional Study ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Aluminum Nitride Nanotube ◽  
Electronic Environments

A computational study at the level of density functional theory (DFT) was performed to investigate the influence of Si and C substitution on the 14N and 27Al quadrupole coupling constants (CQ) in the armchair single-walled aluminum nitride nanotube (SWAlNNT). To this aim, a 1 nm AlNNT consisting of 28 Al and 28 N atoms was considered in which both mouths of the nanotube are capped by hydrogen atoms. Additionally, two other forms of this model of AlNNT were considered in which five Si and five C atoms were substituted in place of the five Al and five N atoms, with two rings in the length of nanotube, like a wire, in the first form; and three Si and three C atoms were substituted in place of three Al and three N atoms as a central ring on the surface of the AlNNT in the second form. The calculated CQ values for three optimized AlNNT systems (raw and Si- and C-substituted) reveal diverse electronic environments in the above-mentioned systems. All the calculations were carried out using the Gaussian 98 software package.Key words: armchair nanotube, density functional theory, nuclear quadrupole resonance.

NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P –semiconductors

2012 ◽  
Vol 18 (9) ◽  
pp. 4427-4436
Author(s):  
Mohammad T. Baei ◽  
Ali Ahmadi Peyghan ◽  
Khadijeh Tavakoli ◽  
Ali Kazemi Babaheydari ◽  
Masoumeh Moghimi
Keyword(s):  
Aluminum Nitride ◽  
Aluminum Nitride Nanotube ◽  
Si Doped

Interaction of NH3 with aluminum nitride nanotube: Electrostatic vs. covalent

2011 ◽  
Vol 43 (9) ◽  
pp. 1717-1719 ◽  
Author(s):  
Ali Ahmadi ◽  
Javad Beheshtian ◽  
Nasser L. Hadipour
Keyword(s):  
Aluminum Nitride ◽  
Aluminum Nitride Nanotube

Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube

2012 ◽  
Vol 18 (9) ◽  
pp. 4477-4489 ◽  
Author(s):  
Mohammad T. Baei ◽  
Ali Ahmadi Peyghan ◽  
Masoumeh Moghimi
Keyword(s):  
Electric Field ◽  
Aluminum Nitride ◽  
Field Effect ◽  
Electric Field Effect ◽  
Aluminum Nitride Nanotube

scholarly journals Oxygen decorating at the one ring and at the N-mouth of (10, 0) aluminum nitride nanotube: A DFT investigation

2014 ◽  
Vol 12 (2) ◽  
pp. 131-139
Author(s):  
Ahmad Seif ◽  
Lila Torkashavand ◽  
Fatemeh Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Aluminum Nitride ◽  
Band Gap ◽  
Density Functional ◽  
Band Gaps ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Aluminum Nitride Nanotube ◽  
The One

AbstractWe have investigated oxygen decorating in the (10, 0) aluminum nitride nanotube (AlNNT) by density functional theory. Band gaps, total (TDOS) and partial (PDOS) densities of state and chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) have been calculated or determined in three models of the investigated (10, 0) AlNNT: pristine (model.0), O-decorating at the one ring in the middle of AlNNT (Model.1) and O-decorating at the nitrogen mouth of AlNNT (Model.2). The results indicated that the dipole moment does not detect the significant effects of dopant whereas TDOS, PDOS and band gap energies detect notable effects. The CSI and CSA values for the Al and N atoms-contributed to the Al-O bonds or those atoms close to the decorated region, in both models of O-decorated AlNNTs are changed.

A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube

2021 ◽  
Author(s):  
Semih Yaşar ◽  
Akram Hosseinian ◽  
Abdolghaffar Ebadi ◽  
Sheida Ahmadi ◽  
Saeideh Ebrahimiasl ◽  
...  
Keyword(s):  
Aluminum Nitride ◽  
Drug Detection ◽  
Aluminum Nitride Nanotube
Sign in / Sign up

Export Citation Format

Share Document