الفهرس 
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Abstract
This thesis presents a theoretical study of the interaction between some of the transition metals doped heterofullerene to obtain the best storage capacity of hydrogen on the heterofulleren by applying ab initio calculations using Gaussian system, Gauss View, and Gauss Sum. Density functional calculations are used in the theoretical study of hydrogen storage on Ni-doped C59X (X = B, N) heterofullerene and on Ni-doped
C58BXNY (X+Y=2) heterofullerene.
Chapter 1, includes a brief introduction for the different methods used to store hydrogen, the use of homogeneous fullerene (C60), and the heterofullerene to store hydrogen.
In chapter 2, a theoretical review for the basic molecular electronic structure methods (Hartree - Fock and density functional theory) are given.
In chapter 3, a literature survey in the field of study is given.
In chapter 4, hydrogen storage reactions on Ni-C_59 BandNi-C_59 N heterofullerene are investigated by using the density functional theory (DFT) calculations. The adsorption energies of the hydrogen molecules are calculated as well as the calculation of the maximum storage capacity of the hydrogen. The hydrogen storage of the irreversible 1H_2+NiC_59 X(X=B,N)and reversible 2H_2+NiC_59 X(X=B,N)interactions is characterized in terms of :density of states (DOS)and projected densities of states (PDOS), pairwise and non-pairwise additivity, infrared (IR), Raman (R), electrophilicity and molecular electrostatic potentials (MEPs).
In chapter 5, hydrogen storage reactions on Ni-C_58 BN andNi-C_58 X_2 (X=B,N) heterofullerene are investigated by using the density functional theory (DFT) calculations, and the adsorption energies of the hydrogen molecules are calculated as well as the calculation of the maximum storage capacity of the hydrogen. The hydrogen storage of the irreversible3H_2+NiC_58 BN,3H_2+NiC_58 B_2,2H_2+NiC_58 N_2and reversible〖4H〗_2+NiC_58 BN, 〖4H〗_2+NiC_58 B_2and〖3H〗_2+NiC_58 N_2interactions are characterized in terms of density of states (DOS), pairwise and non-pairwise additivity, infrared (IR), Raman (R), electrophilicity and molecular electrostatic potentials (MEPs).