1
Department of Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran.
2
Islamic Azad University, Shahrood Branch
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.
Zahedi, E., mozaffari, M., & Arab, M. (2020). A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT. , 9(32), 23-12.
MLA
Ehsan Zahedi; majid mozaffari; Malihe Arab. "A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT". , 9, 32, 2020, 23-12.
HARVARD
Zahedi, E., mozaffari, M., Arab, M. (2020). 'A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT', , 9(32), pp. 23-12.
VANCOUVER
Zahedi, E., mozaffari, M., Arab, M. A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT. , 2020; 9(32): 23-12.
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