Reorganization of Charge Density in Se@C60 Complex after Intercalation

In this research, deformation density analysis is performed on selenium-fullerene C60 complex to quantify the electron density distribution in C60 after the interaction. Digonalization of deformation density matrix, resulted in the deformation natural orbitals (DNOs) as eigenvectors and the quantity of displaced charge as eigenvalues. Contribution of two efficient factors in the deformation density, which are kinetic energy pressure (KEP) and orbital relaxation are also determined. The results demonstrated that the deformation density has not been uniformly distributed over the whole surface of complex orbitals, in a way that, reorganization of electron density occures in a particular orientation. Also, the magnitude of displaced charges in the complex due to KEP and orbital relaxation show that the contribution of orbital relaxation factor is more significant than the KEP or orbital orthogonalization factor

کلیدواژه ها:

Deformation density ، Kinetin energy pressure ، Orbital relaxation