Abstract
The Density Functional Theory calculations are employed to investigate the formation energies and electronic properties of metal (magnesium and iron)-porphyrin induced carbon nanotubes (CNTs). It is found that the incorporation of four-nitrogen divacancy (4ND) defect in CNT resulted in a decreased value of band gaps. Dispersing 4ND defective nanotubes with Fe or Mg resulted in their strong binding over nanotubes, with binding energies of −7.84eV and −4.273eV, respectively and thus suggesting a reduction of clustering of metal atoms over metal decorated CNT. Fe–PICNT shows very strong binding to H2 as compared to its contemporary Mg–PICNT for storing hydrogen, the NBO, CDA and PDOS analysis are also reported.
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