Abstract
Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (–1.30 eV) upon B12N12 was weaker than those of a single DPM (–1.41 eV). The Ga-doped B12N12 had better conditions for the detection of DPM than that of the Al-doped B12N12 nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds.
Highlights
Based on recent reports, nanotubes, nanowires, fullerenes, and nanoparticles are considered as bioconjugated nanostructure materials that have emerged as a new class of materials for biosensing and medical diagnostics implementation [1,2,3,4,5,6,7,8,9]
Dopamine (DPM) or 3,4-dihydroxyphenyl ethylamine exists in the mammalian central nervous system and is an important neurotransmitter, as it plays a pivotal role in communication with neurons [20,21]
We explored the adsorption of adenine, uracil, and cytosine molecules over AlN and BN nano-cages using density functional theory (DFT) calculations [27]
Summary
Nanotubes, nanowires, fullerenes, and nanoparticles are considered as bioconjugated nanostructure materials that have emerged as a new class of materials for biosensing and medical diagnostics implementation [1,2,3,4,5,6,7,8,9]. Carbon nanostructures (C24 , C32 , C60 , and single-wall carbon nanotubes (SWCNT)) are used as nanovectors for drug delivery of anticancer and antitubercular compounds for tremendous medicinal applications [10,11,12]. Many novel properties in several fields of life science including gas storage devices, biological applications, chemical sensors, and drug delivery systems have been reported [13,14,15]. Numerous experimental and theoretical investigations have been dedicated to considering the electronic properties and different structures of BNNTs. Besides, the BNNTs are considered to be a polar material due to the slight positive charges of boron (B) atoms and the slight negative charges of nitrogen (N) atoms; while there is no polarity in CNTs, this could be a reason to apply BNNTs in electronic and mechanical devices [16,17,18,19]. 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]
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