Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str

In this paper, a theoretical study of the energy spectra and the heat capacity of one electron quantum dot with Gaussian Confinement in an external magnetic field are presented. Using the exact diagonalization technique, the Hamiltonian of the Gaussian Quantum Dot (GQD) including the electron spin is solved. All the elements in the energy matrix are found in closed form. The eigenenergies of the electron were displayed as a function of magnetic field, Gaussian confinement potential depth and quantum dot size. Explanations to the behavior of the quantum dot heat capacity curve, as a function of external applied magnetic field and temperature, are presented.

In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

In this work, the structure properties of nano Lead sulfide PbS thin films are studied. Thin samples were prepared by pulse laser deposition and deposited on glass substrates at wavelength 1064nm wavelength with a various laser energies (200,300,400,500)nm. The study of atomic force microscope (AFM) and X-ray diffraction as well as the effect of changing the laser energy on the structural properties has been studied. It has been observed that the membrane formed is of the polycrystalline type and the predominant phase is the plane (111) and (200). The minimum grain size obtained was 16.5 nm at a laser energy about 200 mJ. The results showed that thin films of average granular sizes (75 nm) could be prepared.As for the optical properties,

Thin a-:H films were grown successfully by fabrication of designated ingot followed by evaporation onto glass slides. A range of growth conditions, Ge contents, dopant concentration (Al and As), and substrate temperature, were employed. Stoichiometry of the thin films composition was confirmed using standard surface techniques. The structure of all films was amorphous. Film composition and deposition parameters were investigated for their bearing on film electrical and optical properties. More than one transport mechanism is indicated. It was observed that increasing substrate temperature, Ge contents, and dopant concentration lead to a decrease in the optical energy gap of those films. The role of the deposition conditions on value

The structural, optical properties of copper oxide thin films ( CuO) thin films which have been prepared by thermal oxidation with exist air once and oxygen another have been studied. Structural analysis results of Cu thin films demonstrate that the single phase of Cu with high a crystalline structure with a preferred orientation (111). X-ray diffraction results confirm the formation of pure (CuO) phase in both methods of preparation. The optical constant are investigated and calculated such as absorption coefficient, refractive index, extinction coefficient and the dielectric constants for the wavelengths in the range (300-1100) nm.

              In this work, pure and doped Vanadium Pentoxide (V₂O₅) thin films with different concentration of TiO₂ (0, 0.1, 0.3, 0.5) wt  were obtained using Pulse laser deposition technique on amorphous glass substrate with thickness of (250)nm. The morphological, UV-Visible and Fourier Transform Infrared Spectroscopy (FT-IR) were studied. TiO₂ doping into V₂O₅ matrix revealed an interesting morphological change from an array of high density pure V₂O₅ nanorods (~140 nm) to granular structure in TiO₂-doped V₂O₅ thin film .Transform Infrared Spectro

BaTiO3 thin films have been deposited on Si (111) and glass substrates by using pulsed laser deposition technique. The films were characterized by using X-ray diffraction, atomic force microscope and optical transmission spectra. The films growth on Si after annealing at 873K showed a polycrystalline nature, and exhibited tetragonal structure, while on glass substrate no growth was noticed at that temperature. UV-VIS transmittance measurements showed that the films are highly transparent in the visible wavelength region and near-infrared region for sample annealing on glass substrate. The optical gap of the film were calculated from the curve of absorption coefficient (αhν) 2 vs. hν and was found tobe 3.6 eV at substrate temperature 5