Journal: Journal of molecular graphics & modelling
Article Title: DFT simulation towards evaluation the molecular structure and properties of the heterogeneous C 16 Mg 8 O 8 nano-cage as selective nano-sensor for H 2 and N 2 gases.
PMID/MRN: 27744122
Publication Date: 2016-Nov-05
Abstract:
Adsorption of hydrogen (H 2 ) and nitrogen (N 2 ) molecules was analyzed on a new fullerene-like C 16 Mg 8 O 8 nano-cage, composed of magnesium, oxygen, and carbon, using density functional theory. A detailed analysis of the energy, geometry, and electronic structure of various H 2 and N 2 adsorptions on the cluster surface was performed. The adsorption energies of H 2 and N 2 were 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 C 16 Mg 8 O 8 nano-cluster selectively act against the H 2 and N 2 gaseous molecules. The electrical conductivity of the cluster, arising from HOMO/LUMO energy gap, was more sensitive to N 2 gaseous molecule rather than H 2 one, indicating that the heterogeneous C 16 Mg 8 O 8 nano-cage may be potential nano-sensor for N 2 molecule. These findings were specified by analyzing the characteristics in the electron density of states (DOS).
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