The impact of lead on structural, electronic, and vibrational properties of pristine C36 and its boron, nitrogen-dopant C36 on pentagonal and hexagonal rings

Abstract

In this work, lead's impacts on the structural, electronic, and vibrational characteristics of pure C36 and C36 doped with boron and nitrogen on pentagonal and hexagonal rings are calculated using the DFT method. We provide an in-depth examination of these characteristics and how lead affects them. The adsorption energy, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and electrostatic potentials at the isosurface (EPI) have been studied in detail. Assess the ring dependence of the lead adsorption energy for the hexagonal and pentagonal rings of pristine C36 and B and N impurities at the substitutional site. The adsorption energy for the Pb on pristine C36 is endothermic; however, it is exothermic for the Pb on NB-doped C36 but has different values on the pentagonal and hexagonal rings. The results demonstrate that nitrogen and boron doping significantly increased the Pb atom's adsorption energy when the dopants occupied pentagonal sites. In addition, the bond lengths surrounding the impurity and the bond lengths of Pb atoms placed on pristine C36, BN-doped hexagonal ring, and BN-doped pentagonal ring in C36 are investigated. The electrostatic potential isosurface (EPI) surrounding the BN-doped hexagonal and pentagonal rings of C36 is described. The Mulliken charge transfer analysis demonstrates that the interaction between NB-doped C36 fullerene and lead (Pb) has a substantial effect on the charge transfer process and the reactivity of the doped system towards lead. However, the quantity of charge transmitted depends on the impurity's location on the hexagonal and pentagonal rings. These findings aid in the atomistic understanding of the interaction between a single Pb atom on the surface of C36 and BN-doped C36 at various rings. Our findings not only shed light on the complex interplay between lead and C36 but also offer valuable insights into potential applications in materials engineering and environmental remediation.