Structure, Optical, Electronic and Chemical Characteristics of Novel (PVA-CoO) Structure Doped with Silicon Carbide
- PDF / 3,101,871 Bytes
- 14 Pages / 595.276 x 790.866 pts Page_size
- 32 Downloads / 202 Views
ORIGINAL PAPER
Structure, Optical, Electronic and Chemical Characteristics of Novel (PVA-CoO) Structure Doped with Silicon Carbide Hind Ahmed 1 & Ahmed Hashim 1 Received: 28 April 2020 / Accepted: 17 September 2020 # Springer Nature B.V. 2020
Abstract In the current work, the effect of increasing the number of atoms on the geometric, electronics and spectral properties of the PVACoO-SiC) structure was studied by Gaussian 0.9 program with help of Gaussian View 0.5 using density function theory, (DFT) with (LanL2DZ). The geometrical, electronic and spectroscopic properties of (PVA-CoO-SiC) (46Atom) and (PVA-CoO-SiC) (91Atom). The geometric properties included improving geometric optimization (bonds and angles).As for the electronics properties such as (Ionization potential,Electron affinity, Chemical hardness,Chemical softness, Electronegativity, Total energy, cohesive energy, energy gap, Electrophilicity and density of states),in addition to spectral properties, that involved (IR, Raman,UV-Visible). There was a direct effect on all the properties of the studied structure when number of atoms of the structure increase. The obtained results indicated to the PVA-CoO-SiC can be used for various modern applications. Keywords SiC . LanL2DZ . Energy gap . Spectral properties . CoO . DFT
1 Introduction Polymer matrix that doped with nanosized phase like nanoparticles, nanofibers, nanosheets, and nanotubes, etc. called polymer nanocomposites, have the physical characteristics of these nanocomposites mostly depend on contact polymer molecules withnanofillers [1]. All the time in recent years, attention has been focused on developing cobalt nanoparticle powders (CoO),which have good possible to use as rechargeable batteries, pigments for ceramics, catalysts, magnetic materials, gas sensors, solar energy absorbers [2]. Nanocomposites are a navel type of materials complete with nano-sized additive. Inorganic nanoparticles mixed with organic (polymer) are called organic/inorganic hybrids [3]. When CoO is included in polymer, it develop the optical and mechanical characteristics related to its great interfacial communication connecting the organic and inorganic materials, CoO is good useful and stable in the industry * Ahmed Hashim [email protected] 1
College of Education for Pure Sciences, Department of Physics, University of Babylon, Hillah, Iraq
[4]. In nature there is an easily biodegradable material and water soluble, it is polyvinyl alcohol (PVA); therefore, it represents as an eco-friendly [5]. It may be functional naturally to produce thin-films with oxide. Strong absorption properties are revealed by PVA polymer in the range (300 to 500)nm in the (ultra-violet) (UV) spectra [6].Transition metal - oxides known for its great change in chemical and physical effects. Several of those materials, undergo phase transitions with interesting structural, electronic and magnetic behavior [7].Upon carbide formation, the lattice of metal extend and it causes reduction of the d-band metal–metal distance and therefore would give
Data Loading...
