Study Electronic Properties of Adsorption of CO and H2S Gas Molecules on the Surface of Fullerene and Heterofulleren as a Gas Sensor for Environmental Protection of Organic and Pharmaceutical Material

Abstract

The aim of this research paper is to study two properties of fullerene molecules.The first are electronic properties of heterofullerene C58Cl2 using Density Functional Theory (DFT). The geometrical structures, electronic properties, of the doped of fullerene molecules were studied systematically and compared with the pristine fullerene C60. A series of dodecahedral functionalized derivatives have been studied at the functional B3LYP and basis set 6- 31G (dip) level of density functional theory (DFT). The relative and formation energies of compounds, occupancy, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the (LUMO -HOMO) energy gap (Egap) were calculated. The adsorption behavior of the CO and H₂S on the surface of Fullerene is studied by DFT. The chemical potential or Fermi energy for Fullerene (C58Cl2) and gas molecules have been systematically explored. The adsorption energy values of gas molecule are short. So, the sensor will possess short recovery times. Our results indicate that larger values of E_HOMO for adsorption CO and H2S fullerene C60 at site (a) is (-6.234 and -6.163 ) eV, show that a propensity of the molecule to donate electrons and smaller value E_LUMO for fullerene C60  at site (a) is (-3.365 and -3.295) eV, these values show that a propensity of the molecule to accepter electrons and smaller values of E_ads of C58Cl2 at site (b) is (-0.465 and -0.463) these values show that a propensity of the molecule used as a sensor.

Keywords: Fullerene, Gas adsorption, density functional theory, HOMO and LUMO.