The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

Abstract: Different thickness of Cu2S thin films were prepared by vacuum evaporation under a pressure of 10-6 torr at an evaporation rate of 3Å /sec. Cu2S has direct band gap energy and indirect band gap energy at 1.2eV and 1.8 eV respectively. This paper presents the analysis of structural and optical properties of the Cu2S thin film by X-ray diffractometer (XRD) and UV-Vis-NIR Spectrophotomet...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

The effects of graphite surface geometrical deformation on the dynamics of conducting electrons are investigated theoretically. The analysis is performed within the framework of a deformation-induced gauge field and corresponding deformation-induced magnetic field. It is shown that the latter gives a local energy gap along the axis of a deformed nanotube. We compare our energy gap results with ...

Consider a Yang-Mills connection over a Riemann manifold M = M, n ≥ 3, where M may be compact or complete. Then its energy must be bounded from below by some positive constant, if M satisfies certain conditions, unless the connection is flat.

The superconducting proximity effect leads to strong modifications of the local density of states in diffusive or chaotic cavity Josephson junctions, which displays a phase-dependent energy gap around the Fermi energy. The so-called minigap of the order of the Thouless energy ETh is related to the inverse dwell time in the diffusive region in the limit ETh ∆, where ∆ is the superconducting ener...

The excitation spectrum of clean ferromagnet-superconductor bilayers is calculated within the framework of the self-consistent Bogoliubov-de Gennes theory. Because of the proximity effect, the superconductor induces a gap in the ferromagnet spectrum, for thin ferromagnetic layers. The effect depends strongly on the exchange field in the ferromagnet. We find that as the thickness of the ferromag...

T he energy-efficiency gap has puzzled researchers and policy makers for decades (1). Changes in behavior and the use of efficient technologies could substantially reduce energy consumption, yielding strong financial returns. However, householders, business managers, and government officials fail to take advantage of the opportunity. Attari et al. (2) reveal important features of the gap by an ...