A Relative Study on the Structural and Electric Properties of Pristine and Transition Metals (Pt, Au) Doped Boron Nitride Nanocages: A DFT Insight

In the last few decades, research on spherical-shaped nanostructures has brought great attention to researchers because of their unique features that make them significant potential for sustainable technologies. In this research, the structural and electric properties of spherical B₁₂N₁₂ fullerene along with Pt and Au doped in two distinct sites of the B₁₂N₁₂ fullerenes have been investigated using the DFT approach implying B3LYP hybrid functional with LanL2DZ basis set in Gaussian 09 program. The study confirms that doping position significantly influences the system and replacing nitrogen is more convenient than replacing boron. Also, other crucial techniques that are analyzed are IR spectroscopy, and HOMO-LUMO energies gap support the suitability of N replacing by TM dopants. Considering all factors, the suitable average bond length of 1.61 Å and preferable binding energy of -6.47 eV of B₁₂N₁₁-Au reveal the feasibility of this system in implying sustainable technologies, especially in biomedical applications.