Quantum mechanical investigation of iron nanoparticle and its nanocomposites

Abstract

In this work, the theoretical visual models were constructed for iron nanoparticle and its nanocomposites. These models have been investigated by Hartree-Fock-Roothaan (HFR) method. Molecular orbitals are represented as blend in a linear combination of atomic orbitals of the atoms of the iron nanoparticle and its nanocomposites. It has been used as atomic orbitals whoever ; atomic iron orbitals Fe : 1s-, 2s-, 2px-, 2py-, 2pz-, 3s-, 3px-, 3py-, 3pz-, 3dx2-, 3dy2-, 3dz2-,3dxy-, 3dxz-, 3dyz-, 4s-, 4px-, 4py-, 4pz- and, 1s-, 2s-, 2px-, 2py-, 2pz- are atomic orbitals of Carboon (C) and floure (F), also 1s- atomic orbitals of Hydrogen (H). Besides, Gaussian functions have been used as atomic orbitals. The numerical values of unknown coefficients of the linear combination have been found from the solution of HFR equations. As a result of this calculations, the values of orbital energies, ionization potential, and the total electronic energy of iron nanoparticle and its nanocomposites have been determined . The calculations show that iron nanoparticle and polyvinliden floride + iron8 (PVDF+Fe8) nanocomposite are tough, electrophile, and stable dielectric, and polypropylene + iron8(PP+Fe8 )is tough, nucleophile, and stable semi-conductive material. The effective charge of atoms have been calculated and molecular diagrams of iron nanoparticles and its nanocomposites have been constructed.