First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

Abstract

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic and magnetic properties. We perform first principles calculation using density functional theory on the structural, and electronics properties of BNNTs adsorbed with isoniazid (INH) drug via noncovalent functionalization using the GGA/PBE functional and DZP basis set implemented in SIESTA program. The band structure, density of states and projected density of states (PDOS) plots suggest that isoniazid prefers to get adsorbed at the hollow site in case of (5,5) BNNT, whereas in (10,0) BNNT it favours the bridge site. The adsorption energy of INH onto (5,5) BNNT is smaller than in (10,0) BNNT which proposes that (10,0) BNNT with a larger radius compared to (5,5) BNNT is more favourable for INH adsorption as the corresponding distortion energy will also be quite lower. Functionalization of (5,5) and (10,0) BNNTs with isoniazid displays the presence of new impurity states (dispersionless bands) within the HOMO-LUMO energy gap of pristine BNNT leading to an increase in reactivity of the INH/BNNT system and lowering of the energy gap of the BNNTs. The PDOS plots show the major contribution towards the dispersionless impurity states is from INH molecule itself rather than from BNNT near the Fermi energy region. To summarize, noncovalent functionalization of BNNTs with isoniazid drug modulates the electronic properties of the pristine BNNT by lowering its energy gap with respect to the Fermi level, as well as demonstrating the preferential site selectivity for adsorption of isoniazid onto the nanotube sidewalls of varying chirality.

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

“…5-FU has emerged excellent anticancer activity in human breast cancer cells (MCF-7) using multi-walled carbon nanotube adapted graphite electrode that applies cyclic voltammetry (CV) and potentiometric stripping analysis [14][15][16]. Recently, Deka and co-worker reported the interaction of (10, 0) and (5,5) BN nanotubes functionalized with isoniazid (INH) drug molecule, they have shown that the binding energy of INH upon (5,5) BNNT is slightly considerable than that of (10, 0) BNNT [17]. Pandey et al demonstrated the adsorption of tryptophane (nonpolar amino acid), asparatic acid and argenine (polar amino acids) upon the surface of BN nanotubes, indicating for a strong binding energy with polar amino acids, asparatic acid and argenine, on the tube surface [1].…”

A mini-review on dispersion and functionalization of boron nitride nanotubes

“…Occurring substantial changes in BNNT systems' electronic properties is carried out after these hetero-cycles' attachment to the tube surface; however, DOS plots, natural bond orbital (NBO) analysis and the quantum molecular descriptors (QMD) are evidences of these changes. Moreover, different molecules, and [p-(1,1,3,3-tetramethylbutyl)phenyl ether (Triton X-100) [80], isoniazid [81], amine [82], methanol [83] are also explored for functionalization of BNNTs.…”

A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine

“…Its electrochemical behavior has prominent impacts on its physiological functions which is an essential factor in the diagnosis of some diseases in clinical medicine [22]. For example, the adsorption of isoniazid drug molecule toward the electronic and structural properties of (5,5) and (10,0) BN nanotubes were studied by Deka et al [23]. They reported that the interaction of drug molecules with (10,0) BNNT is thermodynamically notable in comparison with (5,5) BNNT.…”