Phenol interaction with different nano-cages with and without an electric field: A DFT study

The adsorption properties of the phenol molecule (C6H5OH) upon the outer surfaces of C24, B12P12, B12N12, Al12N12, and Al12P12 were investigated using density functional theory calculations. Our calculations reveal that the phenol molecule can be chemisorbed on the sidewalls of Al12N12 and Al12P12 with adsorption energies of -1.03 and -0.76 eV, respectively. While the adsorption energy of C6H5OH on Al12N12 is typically more than that of Al12P12 cluster. We also considered the adsorption of the C6H5OH molecule under a strong electric field over Al12N12. The results indicate that Al12N12 has high sensitivity to the phenol molecule in the presence of an electric field. © Springer Science+Business Media 2014

Adsorption behavior of metformin drug on boron nitride fullerenes: Thermodynamics and DFT studies

In this study, a density functional theory (DFT) calculation was carried out for the adsorption behavior and detection of metformin on the exterior surfaces of pure and doped boron nitride (BN) fullerenes by using B3LYP-D and PW91-D functionals. The results demonstrate that the �NH group of metformin can chemisorb on the boron atom of B12N12 and B16N16 fullerenes. Presence of polar solvent (water) increases the adsorption energy of metformin on the pure and GaB11N12 fullerenes. However, at the presence of Ga doping and it was found that the doping increases the binding energy of the metformin molecule, while the Ge doping decreases the binding energy. So our calculations suggest that the GeB11N12 has a greater sensitivity for the metformin molecule compared with the GaB11N12 fullerene. Our results represented that the GeB11N12 fullerene has good potential as a biosensor for the determination of metformin in environmental systems. © 201

Interaction of pure and metal atom substituted carbon nanocages with CNCl: a DFT study

Here, we studied the sensing ability of pure C24, C32, C60, B-, and AlC59 nano-cages toward the CNCl molecule using DFT calculations. Noticeably, the adsorption energies of CNCl–AlC59 and ClCN–BC59 with–1.174 and–0.382 eV which were more than other adsorption configurations (C24, C32, C60) standing for higher detection of these systems. On the other hand, concerning dipole change detection, the CNCl–AlC59 and ClCN–BC59 were recognized as the most promising sensor systems introduced at the present study with the dipole moment values of 13.87 and 10.17 Debye. The recovery time for all adsorption configurations were negligible. © 2017, Pleiades Publishing, Ltd

Synthesis, spectroscopic and photophysical studies of xanthene derivatives

We report on the experimental, crystal structure and computational investigation of a new class of xanthenes obtained by the reaction of salicylaldehyde and its derivatives with, 5,5-Dimethylcyclohexane-1,3-dione (Dimedone). The synthesized xanthenes were characterized by state-of-the-art techniques, such as IR, Raman, 1H and 13C NMR, Single Crystal X-ray crystallography, UV–Vis and photophysical measurements. The structure, ground- and excited-state properties of one xanthene derivative was investigated using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) calculations with and without solvent (ethanol). The optimized geometries and predicted IR frequencies were in good agreement with experimental data. Hirshfeld surface analyses were carried out to gain insight on the close-contact interactions of the crystal, where hydrogen showed the highest contribution (66.1%). The synthetic route proposed in this work does not use any catalysts and leads to high yields (75–85%), therefore being an interesting alternative to synthesize xanthene derivatives. © 2017 Elsevier B.V

Theoretical studies of hydrazine detection by pure and Al defected MgO nanotubes

Density Functional Theory (DFT) and time dependent density functional theory (TD-DFT) calculations using PBE and TPSS functionals have been performed to investigate the effects of the adsorption of hydrazine (N2H4) on the structural and optoelectronic features of the pure and Al defected MgO nanotubes. The calculated results for hydrazine/MgO systems reveal no remarkable changes with respect to optical and electronic features of the pure MgO after interactions. Consequently, the Al substitutions with Mg atoms placed in the middle and end sites have shown significant changes in values of the frontier molecular orbital space distribution and ground state dipole moment of states V and VII after interaction with hydrazine compared to those of hydrazine adsorbed onto pure MgO nanotubes. The quantum molecular descriptor and TD-DFT calculations show that electron transfers from the HOMO orbitals of Al-defected MgO nanotubes to LUMO, LUMO-1 and LUMO-2 orbitals of hydrazine. The study indicates that Al-defected-MgO nanotubes (states X and Z) as a sensor can facilitate the hydrazine detection over MgO nanotube, while the pure nanotube is not highly sensitive. © 2017 Elsevier B.V

Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes

The present first principles study entails the adsorption behavior of N, Nʹ, Nʺ-triethylenephosphoramide (TEPA) drug over the pristine, Si- and Al-doped (5, 5) armchair single-wall carbon and boron-nitride nanotubes (SWCNTs and SWBNNTs). Density functional theory (DFT) calculations were done via the B3LYP and M06-2X methods with the standard 6-31G** basis set. The results show that the adsorption of TEPA drug molecule occurred physically on pristine CNT and BNNT and chemically on Al- and Si-doped CNTs and BNNTs. Although Si- and Al-doped CNTs and Al-doped BNNT provide stronger adsorption, the change in the energy gap of the Si-doped BNNT was more pronounced. The lipophilicity calculations indicated that the pure, Si- and Al-doped BNNTs are better candidates for increasing the efficiency of TEPA drug. It has been predicted that the Si-doped BNNT may be a promising drug delivery agent. © 2020, Springer Science+Business Media, LLC, part of Springer Nature

Serine adsorption through different functionalities on the B12N12 and Pt-B12N12 nanocages

The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Pt-decorated B12N12 fullerenes by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The binding energy of serine over the fullerene has been studied through its hydroxyl (-OH), carboxyl (-COOH), and amine (-NH2) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: −1.52 eV) on B12N12 fullerene is less stable than that of the neutral form (C: −1.61 eV) using the M06-2X functional. Our results indicated that the most stable chemisorption state for serine is through its amine group (I: −2.49 eV) interacting with the Pt-decorated B12N12 fullerene in comparison with the carbonyl group (J: −1.92 eV). The conductivity of the B12N12 and Pt-decorated B12N12 fullerenes is influenced by the energy band gap variation when serine is adsorbed upon the outer surface of fullerenes. Understanding the adsorption of serine on B12N12 and Pt-decorated B12N12 fullerenes provide fundamental knowledge for future applications in biomolecules and metal surfaces. © 201