Abstract
The adsorption of glycine (Gly) both in gas-phase conditions and in a microsolvated state on a series of zig-zag (n,0) single-walled boron nitride nanotubes (BNNTs, n = 4, 6, 9 and 15) has been studied by means of B3LYP-D2* periodic calculations. Gas-phase Gly is found to be chemisorbed on the (4,0), (6,0) and (9,0) BNNTs by means of a dative interaction between the NH2 group of Gly and a B atom of the BNNTs, whose computed adsorption energies are gradually decreased by increasing the tube radius. On the (15,0) BNNT, Gly is found to be physisorbed with an adsorption driving force mainly dictated by p-stacking dispersion interactions. Gly adsorption in a microsolvated environment has been studied in the presence of seven water molecules by progressively microsolvating the dry Gly/BNNT interface. The most stable structures on the (6,0), (9,0) and (15,0) BNNTs present the Gly/BNNT interface fully bridged by the water solvent molecules; i.e., no direct contact between Gly and the BNNTs takes place, whereas on the (4,0) BNNT the most stable structure presents a unique direct interaction between the COO− Gly group and a B atom of the nanotube. Further energetic analyses indicate that the (6,0), (9,0) and (15,0) BNNTs exhibit a low water affinity, which favors the Gly/water interactions upon BNNT coadsorption. In contrast, the (4,0) BNNT has been found to show a large water affinity, bringing the replacement of adsorbed water by a microsolvated glycine molecule as an unfavorable process.
Highlights
Bioconjugated nanostructured materials resulting from the coupling of biomolecules with inorganic nanomaterials including nanotubes, nanowires, nanoparticles and nanosheets have attracted much attention during the last years as they exhibit unique features derived from combining synergistically the properties of the interacting components
We have introduced seven water molecules since this is the minimum number of water molecules to have a relatively complete first-solvation shell of Gly upon adsorption; i.e., three water molecules interacting with the NH3+ group, two water molecules interacting with the COO− group and two more water molecules to complete the solvation shell
Periodic quantum mechanical calculations have been used to simulate the adsorption of glycine (Gly) on different zig-zag (n,0) single-walled boron-nitride nanotubes (BNNTs, n = 4, 6, 9 and 15)
Summary
Bioconjugated nanostructured materials resulting from the coupling of biomolecules with inorganic nanomaterials including nanotubes, nanowires, nanoparticles and nanosheets have attracted much attention during the last years as they exhibit unique features derived from combining synergistically the properties of the interacting components. These exclusive physico-chemical properties render these materials as suitable substrates with potential applications in diverse biological- [1,2] and material-related [3] areas such as biocatalysis,[4,5], drug delivery [6,7,8], biosensing [9,10,11,12,13] and medical diagnostics [14,15]. The effect of water has been analyzed from a structural and energetic point of view, with particular attention paid to the Gly/BNNT interface to determine whether the interaction is direct or bridged by the water molecules
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