A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT

Subject Areas :

Ehsan Zahedi ¹ ()
majid mozaffari ² (Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran.)
Malihe Arab ³ (Islamic Azad University, Shahrood Branch)

Received: 2020-06-12 Accepted : 2020-10-23 Published : 2020-02-20

Keywords: Molecular electrostatic potentials, density functional theory, C58BN heterofullerene, topological parameters, Density of states,

Abstract :

In this research adsorption of formaldehyde on the external surface heterofullerene C58BN has been studied by means of density functional theory using the B3LYP/6-31G(d) level of theory. Total electronic energies have been corrected by addition of two gCP and D3 correction terms. Adsorption of formaldehyde via the bonding of oxygen atom to boron and carbon atom to nitrogen leads to the delocalization of oxygen lone pairs to the empty orbital of boron atom, formation of a strong covalent bond and consequently stability of system. Topological parameters based on the AIM theory, density of state spectrums, and the maps of molecular electrostatic potentials indicated that the adsorption of formaldehyde on the studied positions are covalent in nature.