Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r² > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted

A polycrystalline CdSe thin films doped with (5wt%) of Cu was fabricated using vacuum evaporation technique in the substrate temperature range(Ts=RT-250)oC on glass substrates of the thickness(0.8?m). The structure of these films are determined by X-ray diffraction (XRD). The X-ray diffraction studies shows that the structure is polycrystalline with hexagonal structure, and there are strong peaks at the direction (200) at (Ts=RT-150) oC, while at higher substrate temperature(Ts=150-250) oC the structure is single crystal. The optical properties as a function of Ts were studied. The absorption, transmission, and reflection has been studied, The optical energy gap (Eg)increases with increase of substrate temperature from (1.65

This study reports the fabrication of tin oxide (SnO₂) thin films using pulsed laser deposition (PLD). The effect of ⁶⁰Co (300, 900, and 1200 Gy) gamma radiation on the structural, morphological, and optical features is systematically demonstrated using X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), atomic force microscopy (AFM), and ultraviolet-visible light analysis (UV-Vis), respectively In XRD tests, the size of the crystallites decreased from 45.5 to 40.8 nm for the control samples and from 1200 Gy to 60Co for the irradiated samples. Using FESEM analysis, the particle diameter revealed a similar trend to that attained using XRD; in particular, the average diameters were 93.8 and

In this research thin films of (CdTe) have been prepared as pure and doped by Zn
with different ratios (1,2,3,4,5)% at thickness (400+25)nm with deposition rate (2±0.1)nm,
deposited on glass substrate at R.T. by using thermal evaporation in vacuum . All samples
were annealed at temperature (523,573,623,673)K at 1h.
The structural prop erties of all prepared thin films, doped and undoped have been
studied by using XRD. The analysis reveals that the structures of the films were
polycrystalline and typed cubic with a preferred orientation along (111) plane for the
undoped films with (2,3)% of zinc , and shifting (2ÆŸ) for doped films . The annealing films
at temperature 573 K and Zn:3% show decreasing in

Lead-free ferroelectric nano ceramics of BaZrxTi1-xO3 (x=0.1, 0.2 and 0.3) were prepared by means of microwave assisted chemical route. The structural, dielectric and electrical properties were examined. The crystalline structure of the specimens was studied by X-ray diffraction patterns. All the samples showed pure single phase of perovskite structure with space group of I4/mcm. X-ray diffraction data illustrated that there is no secondary phases exist. Structural and electrical properties of barium titanate ceramics are influenced significantly by small additions of Zr. The electrical conductivity showed higher values at x=0.2 and decreased at higher Zr content. The Hall charge mobility is found

The structural, optical and electrical properties of ZnS films prepared by vacuum
evaporation technique on glass substrate at room temperature and treated at different
annealing temperatures (323, 373, 423)K of thickness (0.5)µm have been studied. The
structure of these films is determined by X-ray diffraction (XRD). The X-ray diffraction
studies show that the structure is polycrystalline with cubic structure, and there are strong
peaks at the direction (111).
The optical properties investigated which include the absorbance and transmittance
spectra, energy band gab, absorption coefficient, and other optical constants. The results
showed that films have direct optical transition. The optical band gab was

The structural, optical and electrical properties of ZnS films prepared by vacuum evaporation technique on glass substrate at room temperature and treated at different annealing temperatures (323, 373, 423)K of thickness (0.5)µm have been studied. The structure of these films is determined by X-ray diffraction (XRD). The X-ray diffraction studies show that the structure is polycrystalline with cubic structure, and there are strong peaks at the direction (111). The optical properties investigated which include the absorbance and transmittance spectra, energy band gab, absorption coefficient, and other optical constants. The results showed that films have direct optical transition. The optical band gab was found to be in the range t

Density Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.

 Zinc oxide (ZnO) transparent thin films with different oxygen flow rates (0.5, 1.0, and 1.5)Litter/min. were prepared by thermal evaporation technique on glass substrate at a temperature of 200℃ with rate (10±2)nm sec-1,  The crystallinity and structure of these films were analyzed  by X-ray diffraction (XRD). It exhibits a polycrystalline hexagonal wurtzite structure and the preferred orientation along (002) plane. The Optical properties of ZnO were determined through the optical transmission method using ulta violet–Visible spectrophotometer with in wave length (300-1100)nm. The optical transmittance of the ZnO films increases from 75% to 85% with increase flow rate of O2, and the optical band gap of ZnO