الفهرس 
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Abstract
Summary
The represents thesis studies the possibility of hydrogen storage on pristine carbon nanocones and boron nitride nanocones off different shapes to use it as source of renewal energy in motors instead of benzene. In this work the adsorption energy of hydrogen gas is calculated for different cones and the surfaces reactivity, energy gaps and density of states can be also calculated.
In chapter I, A brief report is given on current situation of energy sources, hydrogen as clean, efficient, renewable energy carrier, scientific challenges and fundamental research needs of on-board hydrogen storage, generating green electricity, forms of carbon materials; structure, properties, point defects in carbon nanocones and boron nitride nanocones.
In chapter II, A short theoretical background is illustrated about the field of computational physics, starting from the basic electronic problems to the Hartree-Fock (HF) and density functional theory (DFT). The Gaussian 03W and Gaussian View (4.1) program package which is used in calculation have been discussed.
In chapter III, A literature review on the hydrogen storage on carbon nanocones and boron nitride nanocones is discussed.
In chapter IV, The geometrical structures of pure carbon nanocones with disclination angles 60, 120, 180, 240 and 300 each of different four structures are investigation. HOMO and LUMO energies are obtained for which energy gaps for each structure is calculated. Moreover density of states and surface reactivity of pure carbon nanocones are obtained.
In chapter V, the geometrical structures of pure boron nitride nanocones with disclination angles 60, 120, 180, 240 and 300 each of different four structures are investigation. HOMO and LUMO energies are obtained for which energy gaps for each structure is calculated. Moreover density of states and surface reactivity of pure boron nitride nanocones are obtained.
In chapter IV, in this chapter hydrogen adsorption energy of mono-hydrogenated carbon nanocones with disclination angles 60, 120, 180, 240 and 300 with different four sizes are investigation. Also, the effect of hydrogenation sites is studied via adsorbing the hydrogen atom on three different hydrogenation sites.
In chapter IIV, in this chapter hydrogen adsorption energy of mono-hydrogenated boron nitride nanocones with disclination angles 60, 120, 180, 240 and 300 with different four sizes are investigation. Also, the effect of hydrogenation sites is studied via adsorbing the hydrogen atom on three different hydrogenation sites.
Finally, the general conclusions have been written.