Covalent modification of single-walled boron nitride nanotube (BNNT) with amino acids: Ab initio method

• Published in: Surfaces and interfaces 2023-11, Vol.42, p.103337, Article 103337
• Main Authors: Sneha, J., Hariharan, R.M., Akash, R., Balaji, A. Sakthi, Thiruvadigal, D. John, Adharsh, U, Abinaya, V., Sivasankar, K. Janani
• Format: Article
• Language: English
• Subjects: Binding energy; Boron nitride nanotube; Density functional theory; First-principles study; Gibbs free energy of solvation; Interacting tubes
• ISSN: 2468-0230; 2468-0230
• DOI: 10.1016/j.surfin.2023.103337

•Increase in Chemical Potential for higher reactivity.•Increase in Bond Dipole Moment for higher hydrophilicity.•Increase in Gibbs free energy of solvation for enhanced solubility and reduced toxicity. Based on the First principles density functional theory (DFT), a pristine single-walledBoron Nitride nanotube (BNNT) is chosen and functionalized with amino acids (glutamine,glycine and serine)of increased concentrations. The structures were perturbed randomly to obtain the minimum value of the total energy difference and binding energy to predict their stability. Our results, predict that the energy bandgap for (5, 5) BNNT is found to be 4.46 eV, which shows a wide bandgap semiconducting behavior. The chemical potential of the pristine system is found to be -3.81 eV. Chemical potential analysis indicates a red shift in the functionalized nanotubes. Upon chemical modification, the increase in partial charges ≥ 0.4 e and p character ≥ 70% shows a stable covalent interaction and an increase in the ionicity of BN bonds. The presence of amino acids tunes the polarity of nanotubes to be used as possible nanocarriers in drug delivery applications. [Display omitted]