title: DFT simulation towards evaluation the molecular structure and properties of the heterogeneous C16Mg8O8nano-cage as selective nano-sensor for H2and N2gases.
abstract: Adsorption of hydrogen (H2) and nitrogen (N2) molecules was analyzed on a new fullerene-like C16Mg8O8nano-cage, composed of magnesium, oxygen, and carbon, using density functional theory. A detailed analysis of the energy, geometry, and electronic structure of various H2and N2adsorptions on the cluster surface was performed. The adsorption energies of H2and N2were estimated to ranging from -0.16 to -0.52eV, respectively. The most stable adsorption configurations were those in which the H or N atoms of the adsorbates were located near the Mg atom of the cluster surface at different sides. It was found that the heterogeneous C16Mg8O8nano-cluster selectively act against the H2and N2gaseous molecules. The electrical conductivity of the cluster, arising from HOMO/LUMO energy gap, was more sensitive to N2gaseous molecule rather than H2one, indicating that the heterogeneous C16Mg8O8nano-cage may be potential nano-sensor for N2molecule. These findings were specified by analyzing the characteristics in the electron density of states (DOS).
authors.affiliation: Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Parnia Abyar
authors.initials: PA
authors.lastname: Ghamsari
authors.affiliation: Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran. Electronic address: m.nouraliei@gmail.com.
authors.forename: Milad
authors.initials: M
authors.lastname: Nouraliei
authors.affiliation: Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
authors.forename: Sara Soleimani
authors.initials: SS
authors.lastname: Gorgani
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D053758:Nanoparticles / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D037741:Fullerenes; D006859:Hydrogen; D009584:Nitrogen
keywords: Adsorption; Computational calculations; Electrical conductivity; H(2) and N(2) molecules; Nano–sensor