Design of Polymer/Lithium Fluoride New Structure for Renewable and Electronics Applications

In this work, design of (polystyrene-lithium fluoride) structure and studying the structural, electronic (energy gap, cohesive energy, ionization potential, electron affinity, chemical hardness, chemical softness, electronegativity, electrophilicity and density of states) and spectroscopic (Raman, IR and UV-Vis) properties using density functional theory have been investigated. The structure of PS-LiF is designed at Gauss View 5.0.8, and relax by employing the 6-31G method with the hybrid functional B3LYP-DFT at Gaussian 09 package of programs. The results showed that good relax of the polystyrene and lithium fluoride compound. Finally, the results indicated to the (PS-LiF) structure can be used for various renewable and electronics applications like energy storage, capacitors, transistors, electronic circuits, etc.