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

Optical and Electronic Properties of Al-Doped Mg12O12 Nanocluster: A Theoretical Study

Effects of A doping on the structural, optical, and electronic properties of Mg12O12 nanocluster have been investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. It is found that for all stable structures, the doped nanocluster with five Al atoms has a larger binding energy of �5.22 and �5.06 eV evaluated by M06-2X and B97D functional, respectively. Both M06-2X and B97D functional exhibited that the Al substituted at the Mg-site can alter the energy gap of the nanocluster in comparison with unstable O sites. With substituting four Al atoms at the Mg sites of the nanocluster, the changes in the energy gap is significantly large than other states. More details on the dopant effects, charge population and electronic structure evolution with the variation of the Al concentration of doping are discussed in the context. © 2019, Pleiades Publishing, Ltd

A DFT study of adsorption of glycine onto the surface of BC2N nanotube

A theoretical study of structure and the energy interaction of amino acid glycine (NH2CH2COOH) with BC2N nanotube is crucial for apperception behavior occurring at the nanobiointerface. Herein, we studied the adsorption of glycine in their radical and zwitterionic forms upon the surface of BC2N nanotube using M06 functional and 6-311G∗∗standard basis set. We also considered the different orientations of the glycine amino acid on the surface of adsorbent. Further, we found out that the stability of glycine from its carbonyl group is higher than hydroxyl and amine groups. Our results also indicated that the electronic structure of BC2N nanotube on the adsorption of glycine from its amine group is more altered than the other groups. Our study exhibits that opto-electronic property of adsorbent is changed after the glycine adsorption. © 2016 Elsevier B.V. All rights reserved

Ga-doped and antisite double defects enhance the sensitivity of boron nitride nanotubes towards Soman and Chlorosoman

Adsorption of Soman and Chlorosoman over the outer surface of boron nitride nanotube (BNNT) was studied using density functional theory (DFT) calculations to consider its sensitivity toward mentioned nerve agents. Then, we studied the sensitivity of Ga-doped BNNT and double-antisite defective BNNT (d-BNNT) effects towards adsorbed molecule resulting in eye-catching sensitivity of defected adsorbents representing strong chemical adsorption on the Ga-doped BNNT, while they are mainly physisorbed on the pure BNNT with negligible electronic properties. Density of states (DOSs) was analyzed for further understanding of electronic properties of the applied configurations. Charges were moved from BNNT to the single molecules while in case of Ga-doped and d-BNNT; the charges were transferred from single molecules to the defected adsorbents. These along with outcomes of quantum molecular descriptors, difference in energy gap (Eg), and dipole moments clearly reveal that the d-BNNT is a promising sensor material for the detection of these nerve agents. © 2017 Elsevier B.V

Interaction of hydrogen with Pd- and co-decorated C24 fullerenes: Density functional theory study

In this work, we have investigated the adsorption of a hydrogen atom and molecules on the Pd and Co-decorated C24 fullerenes by means of density functional theory. The hydrogen interaction mechanism with host cages by regarding the adsorption energy and charge density variations was studied. It is found that both Pd and Co atoms have a significant role to increase the adsorption energy as an exothermal process. This energy change is strongly dependent on the electrostatic potential variations around the Pd and Co atoms doped on the C24 fullerene. Also, the HOMO-LUMO gap (Eg) for C24 fullerene varies from 1.20 to 0.76 and 0.86 eV, after decorations of Co and Pd atoms, respectively. More consideration such as thermodynamics parameter, electronic density of states, and charge density analysis are discussed in the context. © 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