Interaction of the Serine Amino Acid with BNNT, BNAlNT, and BC2NNT

• Published in: Arabian journal for science and engineering (2011) Vol. 48; no. 1; pp. 181 - 195
• Main Authors: Doust Mohammadi, Mohsen, Abdullah, Hewa Y.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2023; Springer Nature B.V
• Subjects: Adsorption; Amino acids; Boron; Boron nitride; Density functional theory; Energy gap; Engineering; Humanities and Social Sciences; Molecular orbitals; multidisciplinary; Nanotubes; Optimization; Quantum theory; Research Article-Chemistry; Science; Wave functions; NO; Wave function analysis; Boron Nitride; C; Serine; H; Density functional theory
• ISSN: 2193-567X; 1319-8025; 2191-4281
• DOI: 10.1007/s13369-022-06916-0

Applying density functional theory (DFT), an attempt has been made to investigate the intermolecular interactions between the serine amino acid and pristine boron nitride, Al-doped boron nitride, and carbon boron nitride nanotubes (BNNT, BNAlNT, and BC 2 NNT, respectively). One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) were consistent and favored physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The HOMO–LUMO energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127, and BC 2 NNT: 7.027 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped BNNT and could be used to design a nanocarrier for serine amino acid.