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

  • Masumeh ForoutanEmail author
  • S. Jamilaldin Fatemi
  • S. Mahmood Fatemi
Open Access


Boron nitride nanotubes (BNNTs) are of intense scientific interest due to their unrivaled physicochemical characteristics, extraordinary thermal, electronic, mechanical, optical properties and prospective applications in various nanotechnologies. Therefore, they are particular candidates for the development of new materials potentially applied in abundant applications. However, obtaining homogenous composite materials requires a good dispersion of BNNTs, as well in solvents or in the matrix, which still has remained challenging. The preparation of effective dispersions of BNNTs presents a major impediment to the extension and utilization of BNNTs. BNNTs intrinsically tend to bundle and/or aggregate. The prevention of such behavior has been explored by testing various techniques to improve the dispersibility of BNNTs in a variety of solvents. There are mainly two approaches to obtain a good quality dispersion; chemical functionalization and physical interactions. The chemical functionalization technique has been found effective, but deteriorates the intrinsic properties of BNNTs through the introduction of defects on the wall. Physical blending approaches with the ultrasound and high-speed shearing have been proven capable of debundling BNNTs and stabilizing individual BNNTs while maintaining their integrity and intrinsic properties. Attention has been brought to the study of the dispersion of BNNTs in aqueous media and most attention is paid to molecular dynamics simulation techniques and other physical techniques, as well as to the use of various surfactants and polymers.


Boron nitride nanotubes (BNNTs) Dispersion Polymer Surfactant Molecular dynamics (MD) simulation 


In this section, the historical perspective, properties, and applications of BNNTs are discussed. Investigations regarding nanotubes, which were constituted of non-carbon materials, were carried out after discovering carbon nanotubes (CNTs) [1]. Boron nitride is considered as a synthetic material, which consists of equivalent atoms of boron (B) and nitrogen (N) [2]. According to the periodic table, boron and nitrogen are placed adjacent to carbon; also, they have identical atomic radius with carbon. Therefore, it is well-known that boron nitride (BN) and carbon have similar crystal structures [3]. As carbon exists in two forms of graphite and diamond, it is possible that BN becomes synthesized in hexagonal and cubic forms [4]. According to neat high-temperature stability of BN [5], it could utilize to fabricate ceramic parts [6], coatings [7], or lubricants [8]. It should be noted that the hexagonal form of BN (“h-BN” or “α_BN”) is analogous to a hexagonal form of graphite because it crystallizes in a hexagonal layered structure; however, it is sometimes called “g-BN” derived from graphitic BN. It is found that BNNTs contain a layered plane structure; however, they were successfully synthesized in 1995 [2], and other 1D BN nano-materials, including nanowires and nano-fibers were produced after that [9]. Considering layered 2D nanostructures, single-layered BN spherical structures (fullerenes) were produced in 1998; however, this process is similar to the production of graphene in 2005 [10]. Also, insulating properties and good thermal conductivity were indicated by these materials [11]. There are some characteristics considered for hexagonal BN including high-temperature solid lubricants [12], good thermal conductor [13], and good electrical insulator [14]. Results show different low-specific gravities including stable in air, under vacuum, and in an inert atmosphere for temperatures up to 1000 °C, 1400 °C, and 2800 °C, respectively [15]. Also, its hardness is considered to be identical to graphite; therefore, BN materials produced by hot pressing can be easily machined to reduce costs [16]. Atar and Yola succeeded to develop a novel molecular imprinted sensor based on core–shell type nanoparticles incorporated BN nanosheets and used for cypermethrin detection in wastewater samples [17] and also for etoposide detection [18]. Also, BN nanosheets was used to synthesize an electrochemical sensor for serotonin detection in urine samples [19], and also for diethylstilbestrol detection [20]. Also, BN quantum dots were presented to prepare an imprinted biosensor for cardiac troponin-I detection in plasma samples [21]. Also, Atar and Lutfi Yola showed that the BN nanosheets are able to determine of β-agonists in urine samples [22] and organophosphate pesticides in water samples [23].

According to the mentioned properties, BNNTs can be considered as complementary materials for CNTs; also, they are permitted to replace CNTs for applications that require chemical stability, high-temperature resistance, and electrical insulation. Significant characteristics of BNNTs lead them to be a favorable candidate to be used in many applications such as, chemical sensor [24], gas adsorbent [25], drug delivery [26], cancer therapy [27], enhanced catalysis [28], hydrogen storage [29], and so on [30, 31, 32]. Contrary to that of the CNT–polymer composites [33, 34, 35, 36], studies of BNNT–polymer composites are scarce because it is extremely difficult to obtain a highly pure BNNT phase with a sufficiently high yield to fabricate and test a composite material. In this review, recent developments concerning the dispersion and functionalization of BNNTs obtained by experimental and theoretical are presented.

Dispersion of nanotubes

Although BNNTs are associated with superior characteristics, they are recognized as structural analogs of CNTs [37]. Thermal and mechanical conductivities of BNNTs are the same as their CNTs counterparts, but they have obvious differences compared to those of the CNT, including electrical insulation, or profound chemical and thermal stabilities [38, 39]. According to the van der Waals interaction existed between tubes, it could be found that pristine BNNTs are normally entangled and form a bundle during the experimental synthesis, therefore, they are rarely soluble in organic and aqueous solutions [40]. Individual BNNTs and the bundle have to be separated in order to be utilized in practical applications. Although this process could be carried out by applying both covalent and non-covalent functionalization, the second one seems to be more suitable because it maintains the intrinsic properties of the BNNTs [41, 42]. In addition to the above-mentioned advances in the field of dispersion and functionalization of BNNT, several new approaches could be suggested to extend the possibility of different technical applications; however, there are other significant developed covalent and non-covalent approaches [41, 43]. In this regard, we will discuss the recent developments concerning the dispersion and functionalization of BNNTs obtained by experimenting in the “”Experimental evidence”, and to get more insights on the details, theoretical studies are presented in the “Theoretical investigations”.

Experimental evidence

Performing the process of covalent functionalization of BNNT is very difficult because they are highly resistant to harsh chemical conditions. However, it can be found by investigating recent studies that it is possible to carry out the process of covalent modification. It should be noted that the most prevalent chemical functionalization is respectively carried out using –OH on B atoms and –NH2 groups at the edges and defects [44]. Considering non-covalent modifications, one can coat BNNTs with a polymeric material using weak interactions, including π–π, hydrophobic, and van der Waals forces [45]. The BNNTs were also coated with PEGylated phospholipid 1,2-distearoyl-sn-glycero-3-phosphoethanolamine-N-[methoxy(poly(ethylene glycol))] conjugates (mPEG–DSPE)] [46]. Zhi et al. investigated wrapping BNNTs with a π-conjugate conducting polymer-poly[m-phenylenevinylene-co-(2,5-dioctyloxy-p-phenylenevinylene)] (PmPV) [47]. Using the cathodoluminescence and transmission electron microscopy, they showed that PmPV-wrapped BNNTs could be dispersed in organic solvents. This finding is also in good agreement with molecular dynamics (MD) simulation [48]. Also, Velayudham et al. studied non-covalent functionalization of BNNT utilizing conjugated poly(p-phenylene ethynylene)s (PPEs) and polythiophene; however, the results of this investigation also showed that BNNTs could be dispersed in organic solvents [49]. Recently Serizawa et al. have investigated the potential of different water-soluble polymers, including a poly(p-phenylene) derivative ((–)PPP), poly(xylidine tetrahydrothiophene) (PXT), poly(sodium styrene sulfonate) (PSS), poly(sodium vinyl sulfonate) (PVS), and poly(sodium acrylate) (PAA), for dispersing BNNTs in water. They found that (–) PPP has the highest potential for dispersing BNNTs among these polymers [50]. These results indicated that polymers with an extension π-plane show stronger interactions with BNNTs than those with a smaller π-plane, suggesting that the π–π stacking interactions play a very important role in the functionalization of BNNTs with polymers.

It should also be noted that an innovative unsophisticated strategy with the purpose of achieving chemically functionalized BNNTs is offered by Ciofani et al. [44]. The chemical bond between the surface of nanotubes and amino groups was permitted by a strong oxidation with nitric acid, which was followed by the silanization of the surface using 3-aminopropyl-triethoxysilane (APTES). However, Z-potential analysis, (energy-dispersive X-ray spectroscopy) (EDS) and (X-ray photoelectron spectroscopy) (XPS), confirmed the process of successful functionalization; therefore, it indicated an efficient APTES grafting on BNNT boron sites. In vitro tests of the obtained functionalized BNNTs were carried out using fibroblast cells; however, there are several complementary assays in this field that demonstrate their optimal cytocompatibility even at high concentrations in the culture medium. Finally, investigating their interactions with cells and evaluating cellular up-take through confocal microscopy could be carried out by considering the covalent bond between f-BNNTs and a fluorescent dye. Results of an investigation that was carried out based on the process of SEM imaging of a dried drop of water-suspended f- BNNTs showed that there are small nanotube bundles with 100-nm diameters and up to 1-lm lengths (Fig. 1a). TEM imaging confirmed the presence of BNNTs with their typical bamboo-like structure (Fig. 1b).
Fig. 1

SEM (a) and TEM (b) imaging of f-BNNTs at the end of the functionalization procedure.

Reprinted from Ref. [37], Copyright (2015), with permission from Elsevier

Considering a dual surfactant/polydopamine (PD) process, Biggs et al. suggested a process for efficiently disentangled BNNTs. Results of high-resolution transmission electron microscopy (HR-TEM) showed that an individual BNNT is coated with a uniform PD nano-coating; therefore, it significantly enhances dispersion BNNT in aqueous solutions [51]. Results indicated that there were PD-functionalized BNNTs, which were individually localized in the cytoplasm by endosomal escape; also, it was found that PD-BNNTs with up to 30 μg/mL concentrations were cytocompatible in osteoblasts cells after 72 h of the exposure. Also, stabilizing a BNNT solution during several months is carried out by dispersing multi-walled BNNTs using ammonium oleate surfactants; however, this process is based on the non-covalent functionalization of nanotube surfaces [52]. Results of Fourier-transform infrared spectroscopy (FTIR) and photoluminescence (PL) analysis with synchrotron radiation source showed that intrinsic optical properties of BNNTs are preserved by BNNT aqueous solution. Using FTIR-ATR spectra and TEM images, Green et al. suggested that t-butanol plays a critical role in the stability of BNNSs dispersions and this assertion supported by MD simulations. Taken together, the simulation results and experimental findings showed that t-butanol has good miscibility with water and effective shielding of BNNS from water, providing colloidal stability [53]. Moreover, different conjugated molecules, such as perylene-3,4,9,10-tetracarboxylic acid tetrapotassium salt (PTAS) [54], flavin mononucleotides (FMN) [55], peptide [56], poly(xylylene tetrahydrothiophenium chloride) (PXT), denatured DNA [57], long alkyl chains [58], dichlorocarbenes [59], epoxy [60], proteins [61], polyvinylpyrrolidone [62] are also explored for functionalization of BNNTs.

Theoretical investigations

Although illustrating details of experimental results are usually difficult because achieving direct evidence of the structures is not trivial and various experiments are associated with contradictory conclusions, this phenomenon is demonstrated by several models. Applying microscopic pictures of the process can facilitate investigating solvation of BNNTs and these pictures can be provided by computer simulations; therefore, they are considered as convenient tools. Utilizing these tools will eliminate experimental difficulties associated with observation of the structures and finally, leads to a theoretical understanding of effects that have a significant role in the dispersion of BNNTs in the solution. Detailed descriptions regarding the interface and morphology of molecules adsorbed on carbon surfaces, and interaction mechanisms that occur in different supra-molecular aggregates are mentioned by MD simulation [63]. For instance, consider the computational investigation concerning the interactions of BNNTs with tryptophan (Trp), aspartic acid (Asp), and arginine (Arg) [64]. Results showed that although there was an interaction between the surface of BNNT and polar Asp and Arg through the charge transfer and electrostatic interactions, there was no interaction between BNNT surface and a neutral amino acid called Trp. Figure 2 shows the equilibrium configurations of Asp-BNNT, Arg-BNNT, and Trp-BNNT complexes. It should be noted that a charge-neutral amino acid molecule is adsorbed on BNNT with its five- and six-membered rings almost parallel to the surface of the tube. Recently, Foroutan et al. carried out an MD simulation study to investigate interfacial binding interactions between BNNTs and various polymers including PmPV, polystyrene (PS), polythiophene (PT) [48]. Results showed that the specific monomer structure of the polymer and radius of BNNT significantly impacted on the interaction strength, while they did not have any considerable impact on the temperature. According to the strength of the binding’, there was the suitable order of PT, PmPV and PS. Their interaction energies were computed during 1 ns of the wrapping process and are given in Fig. 3. It is recognized that BNNT–polymer composites contain a higher interaction energy compared to CNT–polymers. This finding is also in good agreement with recent experimental observations [47]. Peyghan and Bagheri carried out an investigation by applying density functional theory (DFT), which indicates that the function of BNNTs can be considerably decreased through the process of the functionalization with 1,2 diaminobenzene (DAB) [65]. Interaction between different molecules such as vitamins A, B1, C, B3 [66] and nucleic acid bases [67] with BNNT surfaces have also been investigated using DFT; polar amino acids are found to exhibit a relatively stronger interaction with the BNNT surface in comparison to non-polar ones. Applying MD simulation, Fatemi et al. studied the dispersion of aggregated BNNTs in aqueous Triton X-100 surfactant solution [68]. The results of this investigation showed the process of a creative space between two BNNTs in the presence of surfactant; however, this led to dispersion of BNNTs. Therefore, it was recognized that there was a layer of water molecules in the presence of surfactant located adjacent to BNNTs, while surfactant’s hydrophobic and hydrophilic segments were placed, distantly. In addition to MD simulation, it has been proven that Triton X-100 could produce slightly higher BNNT enrichment than cause the dispersion of BNNTs in experimental analysis [69]. The encapsulation of the dopamine and caffeine within (14,0) BNNTs was investigated by García-Toral et al. applying MD simulation and DFT calculations. The results of their study indicated that the dopamine could transport by encapsulation and the caffeine could transport by drag within (14,0) BNNTs [70]. Considering DFT calculations, Roohi et al. investigated structural and electronic properties of the covalent functionalization of (6,0) BNNT surface with 2-methoxy-N,N-dimethylethanamine (MDE) functional group [71]. However, the reaction of MDE and BNNT led to two types of functionalized BNNTs (D and A complexes). It is energetically favorable for the MDE functional group to interact with B–N bonds slanted to the tube axis (in D type complexes). Geometry D1 is considered as the basis of the configuration of the lowest minimum energy; however, the functional group interacts with the end part of N-terminated BNNT. It is found that the existence of a reduction in the band gap leads to BNNT functionalization by MDE functional group; therefore, it is concluded that the existence of this decrease in “A” complexes is much greater than “D” complexes. Also, results showed that the charge transfer occurs from nanotube to the MDE functional group. Applying DFT, investigation of the surface modification of BNNT with sulfamide molecule was carried out based on its energetic, geometric, and electronic properties in another study [72]. The release of one NH3 molecule leads to physical adsorption on the tube surface or chemical diffusion into the wall of sulfamide molecule. It was found by considering the calculated density of states (DOS) that the electronic properties of BNNT could be slightly changed using chemical modification. Figure 4 shows the optimized partial structure of BNNT and DOS plot, and illustrates that the tube is a semiconductor associated with3.70 eV energy gap (Eg). There are two types of B N bonds: first, the bond with a 1.44-Å length, which is parallel with the tube axis and second, the 1.47-Å length bond which is not parallel with the tube axis. Accordingly, the HOMO–LUMO Eg of the tube could almost be changed by − 4.8 to + 10.5%. In addition, it is possible that slightly decreased work function facilitates the process of field electron emission from BNNT surface. Considering the preservation of the electronic properties BNNT associated with enhanced solubility, one can recognize that performing the process of the chemical modification of BNNTs using sulfamide, might be considered as an effective approach to purify them. Also, researchers investigated properties of attached BNNTs that were based upon linking two zigzag nanotubes through a carboxylic (–(C=O)O–) linker in another study by considering DFT calculations [73]. The purpose of linking (–(C=O)O–) linker to the linking boron and nitrogen atoms, which exist at the edges of two zigzag BN nanotubes, is attaching two BN nanotubes. Total energies, energy gaps, dipole moments, linking bond lengths and angles, and quadrupole coupling constants were obtained for the optimized structures to determine the properties of the attached BN nanotubes. The results indicated that different properties could be seen in the investigated models based on their linking status. For quadrupole coupling constants, the most significant changes of parameters were observed for the linking atoms among the investigated models of attached BN nanotubes. Non-covalent functionalization of BNNTs associated with benzene molecule and seven other different heterocyclic aromatic rings (furan, thiophene, pyrrole, pyridine, pyrazine, pyrimidine, and pyridazine, respectively) were investigated by Zhao et al. [74]. However, a hybrid DFT method associated with the dispersion correction was utilized in this study, and functionalized structural and electronic properties of BNNTs were also achieved. It can be found by considering the DFT calculation that according to the adsorption to the BNNT, the center of the aromatic rings tends to be located on top of the nitrogen site. The significant dependency of BNNTs upon different intermolecular interactions, including dispersion interaction (area of the delocalized π bond), dipole–dipole interaction (polarization), and electrostatic repulsion (lone pair electrons) is indicated by the aromatic ring trend of the adsorption energy. It can be found from DFT calculations that the increase of new impurity states existed within the band gap of pristine BNNTs can be carried out by non-covalent functionalization of BNNTs with aromatic rings; however, it suggests possible carrier doping of BNNTs via selective adsorption of aromatic rings. Also, Picaud et al. studied the interactions between single wall (10,10) BNNTs and different molecules, including azomethine (C2H5N) and an anticancer agent (Pt(IV) complex) linked to an amino-derivative chain by performing DFT calculations [75]. Simulation results showed the parallel configuration of both molecules existed in the nanotube. A distance that was called “d” and defined as the mean distance of amino-derivative N atom and BNNT center of mass was existed, wherein the molecule was located in a symmetric position along its principal z-axis (Fig. 5a). Also, the process of encapsulation was carried out using relaxation and electronic structure calculations. The calculated binding energy for each distance d is depicted in Fig. 5b.
Fig. 2

Equilibrium geometry of a Arg, b Asp, and c Trp on the surface of the BNNT.

Reprinted from Ref. [55], Copyright (2015), with permission from American Chemical Society

Fig. 3

Interaction energy evolution for (10,10) BNNT–polymer composites during 1 ns of the wrapping process

Reprinted from Ref. [56], Copyright (2015), with permission from American Chemical Society

Fig. 4

Partial structure of optimized BNNT and its density of states (DOS) plot. Distances are in Å and the angles in degrees.

Reprinted from Ref. [62], Copyright (2015), with permission from Elsevier

Fig. 5

Geometry of the amino derivative azomethine Pt drug-BNNT. a Lateral view, the dashed line blue is the z-origin; b adsorption energy as a function of the distance between N atom of the amino derivative azomethine Pt drug and the BNNT centre of mass. The dashed red line corresponds to the hydroxyl nanotube mouth. Some points are illustrated by the corresponding optimized geometry.

Reprinted from Ref. [65], Copyright (2015), with permission from Royal Society of Chemistry

According to energetic, geometric, and electronic properties, investigating covalent functionalization of imidazole on pristine (in gas and H2O phases) and Ga-doped BPNT models were carried out using DFT calculations [76]. Results show that imidazole tends to be adsorbed by its nitrogen atom, which is considered as a functional group and existed on pristine, GaB, and GaP nanotube models. The adsorption energy of imidazole on the zigzag (6,0) BPNT existed in the gas and solvent phases is − 0.76 and − 1.11 eV, respectively. However, there are almost 0.38 and 0.43 electrons that are transferred from imidazole to nanotube in these phases. It should be noted that the electron donor of imidazole molecule will be increased by the presence of a polar solvent. Results show that the adsorption energy of imidazole, which is existed in nanotube models, can be significantly increased by 95% through Ga doping. Also, Pan et al investigated the structural and electronic properties for the perylene-derivative functionalized BNNTs by applying first-principles calculations [77]. However, there were two types of perylene derivative molecules, namely PTD and PTAS-K, considered in the computations of the mentioned investigation. Applying non-covalent functionalization, their calculations highlighted the modification of electronic structure of BNNT. However, it was demonstrated that van der Waals interactions between adsorbed perylene derivatives and host BN layers facilitate the process of functionalization. They demonstrated the red-shift of optical adsorption bands observed in the experiment and discussed about the improvement of non-covalently functionalized BNNTs in theoretical calculations. For the adsorption of a planar PTD molecule on the BN sheet, they found that a structure is considered as the most stable adsorption configuration that its center of the benzene ring, which is existed in PTD molecule, is located right on the top of a B (N) atom within BN sheet (see Fig. 6a). Figure 6b displays the calculated binding energy for PTD-BN sheet.
Fig. 6

a Atomic structures (top and side views) and b binding energy curves for the adsorption of a PTD molecule on a BN sheet. The binding energies are calculated using (local density approximation) LDA (squares) and GGA functionals (circles), respectively. Inset: a close view to the binding energy minimum. Light blue (dark-blue) balls represent B(N) atoms

Reprinted from Ref. [67], Copyright (2015), with permission from American Chemical Society

According to energetic, geometric, and electronic properties, covalent functionalization of a zigzag BNNT with acetylene, is investigated by DFT [78]. It is recognized that a BNNT is considered as the most stable functionalized one in which acetylene is diffused into the tube wall; therefore, two heptagonal and two pentagonal rings are formed and release 1.54 eV energy. Moreover, C2H2 hydrogen atoms are substituted by different functional groups including –F, –CH2F, –CN, and –OCH3; however, this process has impacted on the geometric and electronic properties of BNNT that are accurately investigated. Results show that the range of reaction energies is − 1.03 to − 3.13 eV, so that their relative magnitude order is as follows: C2F2[(OCH3)2C2[C2H2[(CH2F)2C2[(CN)2C2, and implies on the increased functionalization energy, which is because of the enhancement of electron donating property of functional groups. Generally, little changes that occur in the electronic properties of tube lead to chemical modification of BNNT; however, it might be considered as an effective approach of purification of BNNTs. Also, Goel et al. studied the adsorption behavior of oxazole and isoxazole hetero-cycles over the (6,0) zigzag and (5,5) armchair BNNT by considering DFT [79]. Although the existence of the adsorption on armchair BNNT surfaces is physical in nature, they showed that adsorption energies, frontier molecular orbital (FMO) analysis, and structural changes at the adsorption site imply on covalent adsorption of the zigzag BNNT surface. Performing the process of reoptimization of structures in the aqueous phase illustrates the role of solvent in improving adsorption properties over the BNNT surface. A considerable energy enhancement in the solubility of BNNTs after adsorption of heterocyclic rings is indicated by the solvation energy. 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.


As discussed above, developing investigations regarding BNNTs is still limited due to the existence of BNNT samples that are utilized in widespread researches about their properties and applications. Most scientists carry out investigations in this field to find a good surfactant/polymer to disperse BNNTs. The continuity of this effort underlines its importance and highlights the fact that we have not been sufficiently successful. Although quite some knowledge has been gained in the process, only now it begins to coalesce into understanding. In our view, significant progress in the field can only be achieved through understanding. Applying computer simulations leads us to understand some things at the single tube–tube contact level; also, they can be verified by performing accurate experiments. There are guidelines about exfoliation, solvation, and stabilization of BNNTs in the solution provided by MD simulations. However, they suggest that it is necessary to apply dispersing agents that (1) can be strongly adsorbed on the nanotube surface, (2) present hydrophilic groups that will have a better operation if their rigidness is proved, and (3) cannot have significant movements on the nanotube surface. If dispersing agents become aggregated with a nanotube geometry-dependent structure, then obtaining the nanotube diameter and chirality sorting will be possible.



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Authors and Affiliations

  1. 1.Department of Physical Chemistry, School of Chemistry, College of ScienceUniversity of TehranTehranIran
  2. 2.Department of ChemistryShahid Bahonar University of KermanKermanIran

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