a theoretical density functional theory (dft) study was performed on a series of the neutral n-phenylthiourea substituents (p-oc2h5, p-ch3, m-ch3, h, p-cl, p-br, m-cl, and p-no2) as the sensor of acetate and fluoride anions. the hydrogen bond character was analyzed as a scale of the sensing activity. it was confirmed that hydrogen bond between the p-no2 derivatives of n-phenylthiourea and fluor...

The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

This paper deals with the Legendre wavelet (LW) collocation method for the numerical solution of the radial Schrodinger equation for hydrogen atom. Energy eigenvalues for the hydrogen bound system is derived -13.6 eV. Numerical results of the ground state modes of wave function for the hydrogen R(r) or the electron probability density function, has been presented. The numerical results ha...

the physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of b3lyp/6-31g* at the level of theory on gaussian 03 software. a variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

To explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. The electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. The graphene with the most stable configuration defect named as SW defect is considered. The hig...

A mixed proton–electron conducting perovskite was synthesized by liquid-citrate method and the corresponding membrane was prepared by pressing followed by sintering. The hydrogen permeability of BaCe0.9Yb0.1O3-δ was studied as a function of temperature and hydrogen partial pressure (PH2) gradient. Using 100% dry hydrogen at 1173 K, the hydrogen permeation rate of dense membranes (1.63 mm thick)...

A UHV atomic hydrogen-cracking cell has been constructed to produce atomic hydrogen in order to perform in-situ cleaning of semiconductor samples. The cell was calibrated and tested with the objective of cleaning the III-V semiconductor samples such as GaAs. Mass spectroscopy studies during the atomic hydrogen cleaning of the GaAs samples revealed the chemical process of the hydrogen cleaning. ...