A Study OF the Electronic Structure of Azabenzen Molecules: by B3LYP-DFT Density Functional Calculation

In this work, five molecules are optimized at B3LYP/6-31G** density functional theory. Benzene molecule was a reference. Electronic properties of azabenzene molecules were investigated depending on the three parameters (B3LYP) density functional theory. The best geometry for all molecules were investigated using (6-31G**) basis sets. The total energies, energy gaps, ionization potentials, electron affinities by use adiabatic and koopman methods . Adding CN cluster atoms  in different position for the less Eg (pyridazine)molecular leads to decrease the energy gap in the second position comparison with the pyridazine molecular

Ab-initio Restricted Hartree-Fock Formalism using for calculations electronic structure of Grey Tin nanocrystals Crystal

Ab initio restricted Hartree-Fock (RHF) method coupled with the large cell method (LUC)is used to simulate relatively large tin nanocrystalls that between 216 and1000 atoms that   include Bravais and primitive cell multiples. The properties of core have been investigated. Results revealed that the electronic properties  converge to some limit as the size of the nanocrystal  increases .Increasing the size of the core of ananocrystal resulted in an increase of energy gap , and cohesive energy in agreement with previous studies