Functionalization of single-walled aluminum nitride nanotube with amino acids using the first principle's study

• Published in: Surfaces and interfaces 2024-11, Vol.54, p.105216, Article 105216
• Main Authors: Abinaya, V., Sneha, J., Akash, R., Hariharan, R.M., Sivasankar, K. Janani, Thiruvadigal, D. John
• Format: Article
• Language: English
• Subjects: Aluminum nitride nanotube (AlNNT); Amino acids; Binding energy; Density functional theory (DFT); Semiconducting nature
• ISSN: 2468-0230
• DOI: 10.1016/j.surfin.2024.105216

•Functionalizing AlNNTs altered bond lengths and angles, indicating structural changes.•Amino acid functionalization induces polarity, altering dipole moments with significant implications for solvation and interaction energies.•Functionalization of AlNNT with phenylalanine enhances solubility and reduces toxicity. In this study, we investigate the functionalization of aluminum nitride nanotube (AlNNT) with amino acids (Phenylalanine, Arginine, and Glutamine) using first-principle density functional theory (DFT) calculations. DFT methods were applied to model the interactions between amino acids and AlNNT, exploring the structural and electronic features of the functionalized systems, and examining various aspects of the structures, including their geometry and electronic properties, such as bond lengths, bond angles, total energy, formation energy, band structure, chemical potential, density of states (DOS), projected density of states (PDOS), charge transfer, and electron difference density. The (5, 5) AlNNT exhibits an energy bandgap value of 3.31 eV, implying its semiconducting nature. Furthermore, the pure system's chemical potential was -4.12 eV. The DOS examination shows that the pristine system's band structure profile and energy states match well. Notably, the valence band displays a more pronounced level of energy hybridization compared to the conduction band, which is reflected in the band structure. Functionalization of AlNNT with amino acids enhances the p character and polar covalency, thereby increasing the percentage ionic character and Gibb's free energy of solvation which are essential parameters to determine the aqueous solubility. [Display omitted]