A density functional theory study of molecular H2S adsorption on (4, 0) SWCNT doped with Ge, Ga and B
G Gecim, M Ozekmekci - Surface Science, 2021 - Elsevier
The molecular adsorption of hydrogen sulfide has been investigated theoretically by using
Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4, 0) …
Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4, 0) …
Experimental and theoretical evaluation of the clonazepam adsorption onto carbon nanotubes
M Ghalkhani, R Majidi, E Sohouli - Chemical Physics, 2022 - Elsevier
This work illustrates the evaluation of the clonazepam interaction (CLNP) with zigzag carbon
nanotubes (CNTs) through voltammetric, FT-IR, and UV–Vis spectrometry, and density …
nanotubes (CNTs) through voltammetric, FT-IR, and UV–Vis spectrometry, and density …
Study of electronic and mechanical properties of single walled Carbon nanotube (SWCNT) via substitutional Boron doping in zigzag and armchair pattern
Herein, we have studied the electronic and mechanical properties of Boron (B) doped (6, 1)
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …
SWCNT in zigzag and armchair pattern by using Density Functional Theory (DFT) and ab …
N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) …
In this paper, the electronic and mechanical properties of Nitrogen (N) doped (6, 1) single
walled carbon nanotube (SWCNT) is analysed based on the first principles density …
walled carbon nanotube (SWCNT) is analysed based on the first principles density …
Electronic properties and band gaps of single-wall carbon nanotubes using π orbitals tight-binding model: A comparative study with ab initio density functional theory
Semiconducting single-wall carbon nanotubes (SWCNTs) have already emerged as a
promising candidate for molecular electronics and photovoltaic applications including solar …
promising candidate for molecular electronics and photovoltaic applications including solar …
Direct synthesis of nitrogen-doped narrow-diameter carbon nanotubes through floating-catalyst chemical vapor deposition with high hydrogen flow rate
Z Li, T Fujimori, S Jeong, H Inoue, M Sakai… - Applied Physics …, 2023 - iopscience.iop.org
The precise control of substitutional nitrogen (N) doping into a carbon nanotube (CNT)
lattice is key to tuning their unique one-dimensional electronic properties. Here we report a …
lattice is key to tuning their unique one-dimensional electronic properties. Here we report a …
Density functional theory and voltammetric study of niclosamide adsorption behavior on carbon nanotubes
M Ghalkhani, R Majidi, M Ghanbari - Journal of Electronic Materials, 2021 - Springer
Adsorption of niclosamide (NA) on zigzag carbon nanotubes was studied utilizing
electrochemical techniques and density functional theory calculations to understand the …
electrochemical techniques and density functional theory calculations to understand the …
Vibrational and electronic properties of (5, 0) zigzag and (5, 5) armchair carbon and SiC nanotubes using density functional theory
We have performed optimization of (5, 0) zigzag and (5, 5) armchair single-walled carbon
nanotube and SiC nanotube using density functional theory at zero spin and high spin …
nanotube and SiC nanotube using density functional theory at zero spin and high spin …
Growth of ZnO nanostructures by wet oxidation of Zn thin film deposited on heat-resistant flexible substrates at low temperature
Coral-like ZnO nanostructures were successfully grown onto heat-resistant flexible
substrates by the oxidation of Zn thin films. At a relatively low temperature (100° C), Zn thin …
substrates by the oxidation of Zn thin films. At a relatively low temperature (100° C), Zn thin …
Computational molecular design to assist modification of single–walled carbon nanotubes with B, N, Al, Si, P, and S dopant atoms for Cl2 gas sensor application
HC Sari, FA Mubarok, M Firdaus, IL Zulfa, A Fauzi… - Surface Science, 2023 - Elsevier
Chlorine (Cl 2) gas is toxic to humans. Exposure to this gas can cause skin and eye irritation,
suffocation, and even death if a person is continuously exposed to Cl 2 gas at high …
suffocation, and even death if a person is continuously exposed to Cl 2 gas at high …