Jaber Jahanbin Sardroodi
Molecular Simulation Lab., Azarbaijan Shahid Madani University, Tabriz, Iran
[ 1 ] - Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT
Quantum transport properties of pure and functioned infinite lead-connection region-lead systembased on the zigzag graphene nanoribbon (2-zGNR) have been investigated. In this work the effectof the doping functionalization on the quantum transport of the 2-zGNR has been computationallystudied. Also, the effect of the imposed gate voltages (-3.0, 0.0 and +3.0 V) and bias voltages 0.0 to2.0 V hav...
[ 2 ] - Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...
[ 3 ] - Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations
The density functional theory (DFT) calculations were used to get information concerning the interaction of curcumin with pristine and N-doped TiO2 anatase nanoparticles. Three adsorption geometries of curcumin over the TiO2 anatase nanoparticles were studied in order to fully exploit the sensing properties of TiO2 nanoparticles. Curcumin molecule adsorbs on the fivefold coordinated titanium si...
[ 4 ] - Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study
The adsorption of hydrogen sulfide molecule on undoped and N-doped TiO2/Au nanocomposites was investigated by density functional theory (DFT) calculations. The results showed that the adsorption energies of H2S on the nanocomposites follow the order of 2N doped (Ti site)>N-doped (Ti site)>Undoped (Ti site). The structural properties including bond lengths, angles<span id="...
[ 5 ] - A theoretical investigation of the interaction of Immucillin-A with N-doped TiO2 anatase nanoparticles: Applications to nanobiosensors and nanocarriers
Objective(s): Adsorption of IMMUCILLIN-A (BCX4430) molecule on the pristine and N-doped TiO2 anatase nanoparticles were studied using the density functional theory (DFT) calculations. The adsorption energy analysis indicated that TiO2+IMMUCILLIN-A complexes including OC-substituted TiO2 have higher adsorption energy than the complexes with OT substituted TiO2, thus providing mo...
[ 6 ] - Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations
We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
[ 7 ] - Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations
We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
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