Adsorption of juglone on pure and boron-doped C24 fullerene-like nano-cage: A density functional theory investigation
Vincent de Paul Zoua, Aymard Didier Tamafo Fouégué, Marius Ousmanou Bouba, Rahman Abdoul Ntieche, Abdoul Wahabou
Abstract
Density functional theory (DFT) methods were employed to investigate the ability of pure and boron-doped C 24 fullerene-like nanocages to adsorb juglone (Jug) in gas phase, pentyl ethanoate and water. Different molecular states involving direct interactions between the cages and all O-atoms of Jug were considered in order to find the state with the lowest adsorption energy in standard conditions. The effect of four DFT functionals (M05-2X-D3, M06-2X-D3, B3LYP-D3 and WB97XD), combined with 6-311 + G(d,p) basis set to electronic properties and adsorption energy was studied. Quantum theory of atoms in molecule (QTAIM) complemented with the non-covalent interactions analysis revealed that Jug and BC 23 mainly interact through a partially covalent B O bond. The change in the HOMO-LUMO energy difference of BC 23 upon the adsorption (74.57 % for instance at the DFT/B3LYP-D3/6-311 + G(d,p) level) shows the good sensing behavior of this cluster. This study promotes a new material with improved properties to sense Jug.