List of Articles Saber Jamali Hajiani

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  1 - Theoretical study of methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer
  Zahra Karami Horastani Saber Jamali Hajiani
  20.1001.1.29808928.1401.1.2.3.5
  In the present paper, methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer is investigated using density functional theory. The results show that methane adsorption on the nanotube is an exothermic and physical process accompanied with More

  In the present paper, methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer is investigated using density functional theory. The results show that methane adsorption on the nanotube is an exothermic and physical process accompanied with the adsorption energy of -340 meV. The amount of adsorption energy indicates a significant increase in the adsorption energy of methane molecule on the decorated nanotube compared to pure one (-80 meV). The proposed structure before methane adsorption is a bipolar magnetic semiconductor with a small gap (-150 meV). On the other hand, methane adsorption energy is about twice the energy gap. This allows the carrier to be injected into the nanotube due to the heat of the reaction, followed by a change in conductivity. Therefore, the proposed structure has the potential to be used as a sensor based on reaction temperature and conductivity change. Manuscript profile