Syed Reyaz Hasan; Zaheer Abbas; Md. Shahzad Khan
Abstract
The recent theoretical investigation has advocated the Al2O3 monolayer as a stable atomic configuration. This work deals with the interaction of NH3 and PH3 towards this monolayer configuration. Structural and electronic investigation suggests a strong affinity of the monolayer towards the NH3 and PH3 ...
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The recent theoretical investigation has advocated the Al2O3 monolayer as a stable atomic configuration. This work deals with the interaction of NH3 and PH3 towards this monolayer configuration. Structural and electronic investigation suggests a strong affinity of the monolayer towards the NH3 and PH3 molecules. PDOS analysis reveals hybridization between the molecular orbital of NH3/PH3 and Al2O3-monolayer. The electronic energy bandgap of the Al2O3 monolayer gets reduced by 0.26eV and 0.21eV respectively, on NH3 and PH3 adsorption. In the bandstructure analysis of the Al2O3-monolayer, the energy band dispersion got flattened after the toxic molecular gas (NH3/PH3) adsorption, suggesting strong sensitivity towards the toxicants. Mulliken population analysis witnessed a robust amount of charge transferred from the toxic molecules to the Al2O3-nanosheet. A competency in electrical conductivity and energy-band gap flattening of the NH3/PH3-Al2O3 configurations is an interesting outcome of the present work. All these findings suggest strong sensitivity of the 2D-monolayer for NH3/PH3.
Ashrafsadat Ghasemi; Mohmmad kia Kiani; fateme ravari
Abstract
Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B), and carboxylated fullerenes (C60COOH) using density ...
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Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B), and carboxylated fullerenes (C60COOH) using density functional theory at B3LYP/6-311G(d) theoretical level in the gaseous phase and the water solvent were evaluated. Comparison of the drug-fullerenes complex in terms of structure, energy, type of interaction was performed through optimization, frequency, natural bond orbital, and atoms in molecules calculations. The results showed that the interaction of the drug with fullerenes due to the positive interaction energy and the unstable complexation could not be proper interaction between the drug and the nanoparticle. Binding between crizotinib and C59B is covalent, and the drug absorption is chemical. The interaction between crizotinib with C60COOH has been recognized as appropriate due to some properties such as higher solubility in water, relative stability, hydrogen bonding, and physical absorption of the drug. The result of this research can be counted as a promising strategy to reduce the toxicity and develop the anti lung cancer activity of crizotinib.
Mohammad Reza Jalali Sarvestani; Roya Ahmadi
Abstract
This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic ...
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This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole.
Amirali Abbasi
Abstract
Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, ...
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Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, band structures and molecular orbitals. Various adsorption positions of gas molecules on the boron nitride nanotubes were examined in detail. The band structure calculations indicate that the pristine BN nanotube works as a wide band gap semiconductor, and can be applied as an efficient candidate for SO2 and O3 sensing purposes. NBO analysis reveals that SO2 acts as a charge donor, whereas O3 molecule behaves as a charge acceptor from the BN nanotube. Molecular orbital calculations indicate that the LUMOs were dominant on the nanotube surface, whereas the electronic densities in the HOMOs were mainly distributed over the adsorbed SO2 and O3 molecules. Moreover, the charge density difference calculations indicate charge accumulation on the adsorbed gas molecule.
Mehrzad Arjmandi; Majid Peyravi; Mahdi Pourafshari Chenar; Mohsen Jahanshahi; Abolfazl Arjmandi
Abstract
To investigate the adsorption property of H2 and CO2 on the organic ligand of C-MOF-5 (H2BDC) and T-MOF-5 (ZnO-doped H2BDC (ZnO-H2BDC)), Density functional theory (DFT) method was performed. First, the adsorption of ZnO on H2BDC resulted in examining binding energies, the charge transfer, density of ...
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To investigate the adsorption property of H2 and CO2 on the organic ligand of C-MOF-5 (H2BDC) and T-MOF-5 (ZnO-doped H2BDC (ZnO-H2BDC)), Density functional theory (DFT) method was performed. First, the adsorption of ZnO on H2BDC resulted in examining binding energies, the charge transfer, density of states, dipole moments and adsorption geometries were investigated. The binding properties have been calculated and investigated theoretically for ZnO-doped H2BDC in terms of binding energies, band structures, Mulliken charges, and density of states (DOSs). According to obtained results, the H2BDC was strongly doped with ZnO. H2 and CO2 adsorption capacities for ZnO-doped H2BDC are significantly enhanced while there are low adsorption capacities for H2BDC. According to results, at least in the organic ligand of the MOF-5, the highest and lowest adsorption of CO2 (or H2) is attributed to the T-MOF-5 and C-MOF-5 respectively. Our calculations reveal that ZnO-doped H2BDC system (T-MOF-5) has much higher adsorption energy and higher net charge transfer value than pristine H2BDC (C-MOF-5). Also by changing in structure from cubic to tetragonal, the main site for H2 and CO2 adsorption was changed.