Theoretical study of Cr and Co- porphyrin-induced C₇₀ fullerene: a request for a novel sensor of sulfur and nitrogen dioxide

ABSTRACT

In the present research, through density functional calculations, we investigated the equilibrium geometries, stabilities, and electronic properties of SO₂ and NO₂ molecules adsorbed on the exterior surface of metal ion (Cr²⁺ and Co²⁺)-prophyrin-induced C₇₀ fullerene (PIC₇₀F), as novel simulated biomolecules, so as to determine their potential usage as nanosensors. At first, four-nitrogen divacancy (4ND) defects were induced in C₇₀ fullerene. The Cr²⁺ and Co²⁺ metal ions were then chemisorbed into 4ND defects with −28.59 and −28.95 eV energies, respectively. This chemisorption resulted in a strong ionic bond of these metal ions with PIC₇₀F, an increased band gap and a reduced dipole moment. So, the PIC₇₀F can be a promising candidate in ion sensor devices for the detection of Cr²⁺ and Co²⁺ metal ions. Finally, based on the calculated and E_g, it is expected that the Cr-PIC₇₀F could be a promising candidate in gas sensor design due to its short recovery time and selective detection of NO₂ in the presence of SO₂. The time-dependent density functional theory calculations indicated that during the NO₂ and SO₂ adsorption configurations, the excitation wavelength increased.

GRAPHICAL ABSTRACT

KEYWORDS:

• Gas sensor
• C₇₀ fullerene
• physisorption
• metal-porphyrin
• cavity size

Acknowledgements

This paper is dedicated to our beloved colleague Mr Ali Karimian who is no longer with us. We also wish to express our infinite thanks to M. Salary and S. Abedini, for their cordial cooperation.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Payame Noor University: [Grant Number 1395/2-pnu].