Size Of Nanoclusters Research Articles

Unexpected Redispersion Effect of Au Nanoclusters for Enormous Enhancement of Electrocatalytic Stability and Activity

AbstractThe irreconcilable conflict between stability and excellent electrocatalytic activity of Au nanoclusters greatly limits their application. Extensive efforts are devoted to fabricating various substrates to immobilize Au nanoclusters while it is still challenging to maintain its electrocatalytic activities for long term tasks due to the highly reactive environments that the Au nanoclusters encounter in electrocatalytic reactions. Herein, an unexpected “redispersion effect” is discovered when Au25 nanoclusters are loaded on the nanocomposites of black phosphorus and N‐doped graphene (AuCs/BP‐NG), forming the sandwich configuration with the enhanced stability. The size of Au nanoclusters reduce from 1.56 ± 0.5 to 1.04 ± 0.2 nm, leading to improved catalytic ability. Such redispersion effect yields a super‐high electrocatalytic performance of the AuCs/BP‐NG toward Cr(VI) sensing that the detection sensitivity achieved 0.414 µA ppb−1, which is two orders of magnitude higher than the state‐of‐the‐art value. Compared with BP‐NG and Au nanoparticles (AuNPs) loaded on BP‐NG (AuNPs/BP‐NG), the lowest reaction barrier in the rate‐determining steps of H2CrO4 reduction is observed. The findings provide an opportunity to develop a superior electrocatalyst in the community of energy and environment‐related electrocatalysis.

Silicon addition as a way to control properties of tribofilms and friction of DLC coatings

DLC-Si coatings obtained by cathodic arc evaporation on the (CrAlSi)N sublayer were investigated. The effect of Si addition to DLC on the ID/IG ratio, surface morphology, elastic modulus of surface layers, distribution of elastic modulus and microhardness (over the surface and depth of the coating), specific surface energy, coefficient of friction, wear, and thickness of nanoscale layers formed during friction was studied. The nanoscale thickness of the secondary structures has been evaluated by atomic force microscopy for the first time. It has been established that secondary structures are assembled into nanosized layers and chains, which is explained by sp2 bonds between nanosized clusters. The most hardened layer after friction is formed on the DLC + 0.8 % Si coating. The maps of the elasticity modulus and microhardness distributions are presented. The significant contact pressure is the driving force causing the transformation of the DLC phases during friction. According to the results of microtribotests in wear tracks after macrotests, the average values of the coefficient of friction from microtests correlate with the thickness of the secondary structures on the silicon content of the coatings and with the specific volumetric wear of the coating (for the DLC + 5 % Si coating have the highest values).

Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications.

We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of − 26.69 and − 34.27 kcal/mol. The adsorption energy (− 34.27 kcal/mol) between (ZnO)18 NC and the favipiravir is energetically desirable and more favorable than the other interactions. The size of ZnO NCs and the position of the favipiravir on the ZnO NCs cause a decrease in the energy gap, which makes the charge-transfer process easier. The bonds between O–Zn, N–Zn, and F–Zn atoms exhibit dual covalent and ionic natures. The non-covalent interaction analysis shows that the strongest H-bonds are observed near NH2 within the favipiravir molecule. Finally, the acquired results show that the interaction of ZnO NCs with the favipiravir anticancer drug can have the potential as drug delivery carriers.Supplementary InformationThe online version contains supplementary material available at 10.1007/s11224-022-02063-2.

Photo-induced image current

We study the possibility of generation of photo-induced image currents at a distance from the surface of nano-sized metal clusters by using the time-dependent perturbation theory. We reveal that the wave function of an electron excited to the image state is localized outside the surface and the current flows in a spherical shell whose radius is a few times the radius of the sphere. Circularly polarized light has been applied to a perfect icosahedral metal cluster Li13 whose optimization is achieved by molecular dynamic simulation and band structure is obtained by the DFT method and by the solution of the radial Schrödinger equation. To the best of our knowledge, despite the great effort put into determining their characteristics, image electrons have not been the subject of studies on photo-induced current.

Unusual Role of the Surfactant in the Self-Assembly of Pt Alloy in Ordered Mesoporous Carbon: Tuning the Nanocluster Size

In the one-step self-assembly synthesis of metallic nanocrystals in ordered mesoporous carbon (OMC), the surfactant functionalizes well as the structure directing agent and mesopore template. Interestingly, this work demonstrates another unusual role the surfactant plays: tuning the size of the nanocrystals. Our investigation shows that the decreasing molecular weight of the PS segment of PEO-b-PS leads to sequentially reduced PtRu particle sizes of 4.4, 3.9, and 2.9 nm, while F127 which has a distinctly smaller hydrophobic PO domain with a bending structure in the micelles successfully results in sub-2 nm PtM (M = Ru, Ir, Rh, Pd) nanoclusters in OMC. This well indicates that the nanocluster size is largely decided by the volume of the hydrophobic segment of the surfactant to which the metallic precursor is linked. The smaller the volume, the fewer the precursor molecules are adsorbed, and the smaller the alloy nanoclusters. In the electrocatalytic methanol oxidation reaction, the mass activity of PtRu-1.6/OMC with 1.6 nm PtRu clusters at 0.87 V reaches 1.07 A mgPt-1, which is 2.9 times that of commercial PtRu/C with an average alloy size of 2.7 nm. In principle, a wide range of ultrafine metallic clusters embedded in OMC can be prepared via this route for various applications.

Optimal Regime for Growth of Epitaxial Germanium Layers from the Liquid Phase Based on Thermodynamic Calculations

Thermodynamic calculations were performed to determine the optimal conditions for the growth of germanium epitaxial layers from a Ge-Sn solution (system) to a germanium substrate. The determination of the optimal conditions was based on the change in the Gibbs energy values of the system during the crystallization process and the size of the crystal-forming nanoclusters. Based on the results obtained, we determined the optimal conditions for obtaining low-dislocation, crystalline perfect germanium epitaxial layers from a liquid tin solution, and recommended starting the crystallization process at 923 K and finishing at 800 K. When the temperature drops below 800 K, the formation of Ge1-xSnx epitaxial layers from the Ge-Sn solution was observed.

Surface-Confined Photodeposition of Noble Metal Nanoclusters on TiO2 in a Fluidized Bed for the Catalytic Oxidation of Formaldehyde

Noble metal nanoclusters/oxides have been attracting close attention in heterogeneous catalysis due to their unique physical and chemical properties. However, due to the effect of the Schottky heterojunction, the deposited particles are easy to aggregate, and the size is difficult to control. In this work, we report a surface-confined photodeposition process to load ultrafine noble nanoclusters on semiconductor oxides, e.g., titanium oxide (TiO2), in a fluidized bed (F method). Different from the traditional photodeposition in solution (L method), the metal precursors which are absorbed on the semiconductor are difficult to migrate via the F method, therefore effectively inhibiting the agglomeration of nanoparticles. Noble metal nanoclusters with a uniform size smaller than 2 nm are obtained. In the model reaction of the catalytic oxidation of formaldehyde (HCHO), Pt/TiO2 with an ultralow loading amount (0.08 wt% Pt) showed excellent performance for the catalytic oxidation of HCHO at room temperature, which is benefited from the small and uniform size of nanoclusters. This work brings an effective strategy in the fabrication of size-controlled noble metals on oxide supports for heterogeneous catalysis.

Multiscale modelling in nuclear ferritic steels: From nano-sized defects to embrittlement

Radiation-induced embrittlement of nuclear steels is one of the main limiting factors for safe long-term operation of nuclear power plants. In support of accurate and safe reactor pressure vessel (RPV) lifetime assessments, we developed a physics-based model that predicts RPV steel hardening and subsequent embrittlement as a consequence of the formation of nano-sized clusters of minor alloying elements. This model is shown to provide reliable assessments of embrittlement for a very wide range of materials, with higher accuracy than industrial correlations. The core of our model is a multiscale modelling tool that predicts the kinetics of solute clustering, given the steel chemical composition and its irradiation conditions. It is based on the observation that the formation of solute clusters ensues from atomic transport driven by radiation-induced mechanisms, differently from classical nucleation-and-growth theories. We then show that the predicted information about solute clustering can be translated into a reliable estimate for radiation-induced embrittlement, via standard hardening laws based on the dispersed barrier model. We demonstrate the validity of our approach by applying it to hundreds of nuclear reactors vessels from all over the world.

Ag, Au, Pt, and Au-Pt nanoclusters in [N1114][C1SO3] ionic liquid: A molecular dynamics study

A comprehensive study of the solvation of nanoclusters in ionic liquids (ILs) can provide essential understanding needed for the development of various applications of materials based on such systems, such as solar cells, lithium batteries, and nanocluster synthesis. In this work, the solvation of (Au)147, (Pt)147, (Ag)147, (Au-Pt)147, and (Au-Pt)309 clusters in the ionic liquid 1-butyl-1,1,1-trimethylammonium methane sulfonate [N1114][C1SO3] at 300, 500, and 700 K at atmospheric pressure was studied using molecular dynamics simulations. In addition, some thermodynamic, structural, and dynamic properties of ILs and different metal clusters at different temperatures were investigated. Our results showed that the Pt and Au-Pt systems have higher solvation energies than the rest of the systems. The solvation energy of different clusters decreased by increasing the temperature and increased by increasing the size of nanocluster. There was not significant change in the structure of the nanoclusters in the IL at different temperatures. However, the structures become more spherical at highest temperature. The core–shell structure of (Au-Pt)309 nanocluster did not change in IL even at higher temperatures. Our results also indicated that the anions are in closer distances to the nanocluster surfaces than the cations which is in an agreement with the DLVO theory. The charge separation is not complete in the IL because we cannot observe the individual anions and cations shells around the nanoclusters. Our dynamics results also showed that the silver atoms show higher self-diffusion values and the Pt atoms show lower self-diffusion values than the other metals.

Influence of the size of iron nanoclusters on their magnetization

The size of iron nanocrystals significantly affects the value of their magnetization. However, an adequate model of the structure of nanocrystalline formations comprising different numbers of iron atoms still does not exist. In this work, spatial models of nanocrystalline iron clusters differing in configuration and the number of their constituent atoms are constructed. Tetrahedrally close-packed cluster assemblies of iron atoms are taken as the basis for the proposed structures of nanocrystals. The spectra of the density of electronic states for the proposed clusters are constructed using the theory of the electron density functional. The calculation was carried out by the method of scattered waves in accordance with the band theory of crystals. The appearance of magnetization in tetrahedral close-packed cluster formations is associated with excited electronic states of atoms located on the surface of the nanocluster. Excited atoms have an increased electron density, that is, electrons are able to transition to states with higher energy, approaching the Fermi energy. In this case, the Stoner criterion necessary for the occurrence of magnetization is fulfilled. The configurations of electrons with spin up and down differ, which is why uncompensated magnetic moments appear. It is shown that the proposed models of iron nanoclusters are in satisfactory agreement with the known experimental data.

Neuroligin-3 confines AMPA receptors into nanoclusters, thereby controlling synaptic strength at the calyx of Held synapses.

The subsynaptic organization of postsynaptic neurotransmitter receptors into nanoclusters that are aligned with presynaptic release sites is essential for the high fidelity of synaptic transmission. However, the mechanisms controlling the nanoscale organization of neurotransmitter receptors in vivo remain incompletely understood. Here, we deconstructed the role of neuroligin-3 (Nlgn3), a postsynaptic adhesion molecule linked to autism, in organizing AMPA-type glutamate receptors in the calyx of Held synapse. Deletion of Nlgn3 lowered the amplitude and slowed the kinetics of AMPA receptor–mediated synaptic responses. Super-resolution microscopy revealed that, unexpectedly, these impairments in synaptic transmission were associated with an increase in the size of postsynaptic PSD-95 and AMPA receptor nanoclusters but a decrease of the densities in these clusters. Modeling showed that a dilution of AMPA receptors into larger nanocluster volumes decreases synaptic strength. Nlgn3, likely by binding to presynaptic neurexins, thus is a key organizer of AMPA receptor nanoclusters that likely acts via PSD-95 adaptors to optimize the fidelity of synaptic transmission.

Geometric, electronic and spectral properties of germanium and Eu-doped germanium clusters

This study explored the geometric, electronic, and spectral properties of germanium and Eu-doped germanium clusters and compared their simulated PES spectra. The stability of Gen and EuGen nanoclusters was examined with density functional theory using FHI-aims as a software package. Symmetry-adapted cluster-configuration interaction general-R (SAC-CI-General-R) method and the SDD basis set were adopted to determine ionization energies and calculate their intensities. Natural bond orbital (NBO) calculations were performed to determine the effective molecular orbitals in the ionization and study the electron density on the nanoclusters. The shape of molecular orbitals (MO) involved in the ionization process for each structure was displayed and interpreted. The analyses of binding energies showed that increasing the size of nanoclusters leads to more stability for nanoclusters. Ionization energy and the photoelectron spectrum of these clusters indicated that Eu as an impurity reduces ionization energy and shifts the ionization processes towards infrared wavelengths. Interestingly, pure and doped clusters followed a similar pattern in terms of an increase/decrease in the first ionization energy compared to n-1 and n + 1 clusters.

Silver cluster interactions with Pterin: Complex structure, binding energies and spectroscopy

Metal nanoclusters (NCs) are widely present today in biosensing, bioimaging, and diagnostics due to their small size, great biocompatibility, and sensitivity to the biomolecular environment. Silver (Ag) NCs often possess intense fluorescence, photostability, and low photobleaching, which is in high demand during the detection of organic molecules. Pterins are small compounds, which are used in medicine as biomarkers of oxidative stress, cardiovascular diseases, neurotransmitter synthesis, inflammation and immune system activation. It is experimentally possible to detect pterin (Ptr) through the adsorption on Ag colloid. We optimized geometries and evaluated the binding energy in Ptr-Agnq complexes (n = 1–6; q = 0, +1, +2) using quantum chemistry methods. Different Ptr atoms were preferential for silver attachment depending on NC charge and size. The highest Eb was obtained for the complexes between the Ptr0 and Ag32+ (-50.8 kcal mol−1), between Ptr-1 and Ag32+ (-64.8 kcal mol−1), which means that these complexes should be formed preferably in aqueous solutions in acidic and alkaline media, respectively. The colorimetric detection of pterin with silver clusters does not seem to be promising. However, intense S0→S1 transitions of Ag5+ complexes look promising for luminescent Ptr detection. SERS detection of pterin is better to be done at pH > 8 since deprotonated pterin Raman undergo more dramatic changes upon addition of Ag than the neutral pterin. The characteristics of absorption and vibrational spectra of silver-pterin should be exploited during biosensor development.

Effect of topologically close-packed clusters on glass-forming ability of rapidly supercooled MgCuY alloy

The glass-forming ability (GFA) of metallic glasses can be enhanced by adding trace elements, but it is difficult to explain the reasons from microcosmic viewpoint due to the limitation of experimental conditions. Therefore, in order to reveal the effects of trace elements on GFA, the rapid solidification process of Mg65Cu(35-x)Yx (x = 5,10,15,20,25) ternary alloys are simulated by molecular dynamics (MD) in this paper, then the short- and medium-range order, thermodynamics and dynamics are investigated. The average atomic potential energy shows that the GFA becomes stronger monotonically with the increase of Y element. S433 and S544 can evolve into S555 with higher fivefold symmetry and packing density during solidification, which the topologically close-packed (TCP) clusters are mainly composed of S555. And the higher TCP clusters system has stronger GFA, because TCP clusters are easy to connect with each other to form large-sized nanoclusters, and the larger size nanoclusters have a smaller average displacement, which hinders the crystallization. As TCP atoms with slower dynamic characteristics than other atoms, the dynamics with higher Y element becomes slower with the increase of TCP clusters, and thus adding Y element plays a promoting role for GFA.

Design of novel dilute magnetic semiconductors by exhaustive first-principles calculations and scale-bridging simulations

Dilute magnetic semiconductors (DMSs) have attracted growing attention because of their potential advantages in semiconductor spintronics applications. However, as previous research has focused mostly on Mn-doped III–V semiconductors, little is known about other systems. Thus, to discover DMSs that are suitable for practical applications, an exhaustive search for zincblende-type DMSs was performed based on the Korringa–Kohn–Rostoker Green function method combined with the coherent potential approximation (KKR–CPA), and it was found that (Al,Cr)P and (Al,Cr)As maintained ferromagnetism at high temperatures. As the mean-field approximation significantly overestimates the Curie temperature by ignoring the magnetic percolation effect, a Monte Carlo simulation was performed to reproduce the experimental annealing procedure and estimate the Curie temperature using the random phase approximation, which considers the magnetic percolation effect. It was found that the Cr atoms in the AlP and AlAs host semiconductors gather together and form nanoclusters upon annealing based on attractive interactions. Furthermore, upon investigating how the annealing conditions affect the Curie temperature, it was found that the annealing temperature can modulate the density and size of the Cr nanoclusters, thereby controlling the Curie temperature. Moreover, it was deduced that the shapes of the nanoclusters could be changed by altering the dimensions of crystal growth. These results are essential to support materials manufacturing for next-generation semiconductor spintronics.

Combined Experimental and Theoretical Investigation on Formation of Size-Controlled Silver Nanoclusters under Gas Phase

Metallic nanoclusters (NCs) have been predicted to achieve the best Surface-Enhanced Raman Scattering (SERS) due to the controllable amount of atoms and structures in NCs. The Local Surface Plasmon Resonance (LSPR) effect on silver metal NCs (Ag) enables it to be a promising candidate for manipulating the LSPR peak by controlling the size of NCs, which in turn demands a full understanding of the formation mechanism of Ag. Here, we apply an extended Smoluchowski rate equation coupled with a fragmentation scheme to investigate the growth of size-selected silver NCs generated via a modulated pulsed power magnetron sputtering (MPP-MSP). A temperature-dependent fragmentation coefficient D is proposed and integrated into the rate equations. The consistency between the computational and experimental results shows that in relative low peak power ( W), the recombination of cation and anion species are the dominant mechanism for NC growth. However, in the higher region (≥800 W), the fragmentation mechanism becomes more impactful, leading to the formation of smaller NCs. The scanning electron microscopy observation shows the Ag is successfully soft-landed and immobilized on a strontium titanate crystal, which facilitates the application of the Ag/STO to the SERS research.

Моделювання умов отримання наноструктур в алюмінієвих сплавах при дії іонізуючого випромінювання

The use of laser radiation as a source of ionizing radiation to obtain nanostructured and submicrostructured layers on aluminum alloys requires the determination of the necessary technological parameters. Therefore, a theoretical study of ionizing radiation on aluminum alloy AK8 was conducted according to the previously proposed model. When choosing the region in the material of the aluminum alloy, where nanostructures can be formed under the action of ionizing radiation, apply different lengths of ions. Because of the theoretical study of the formation of nanostructures in the surface layer of the aluminum alloy AK8, the temperature distribution in the zone of ionizing radiation at different depths of the material was obtained. Temperature fields for different heat flux densities q1 = 106 W/m2 and q2 = 105 W/m2 were also constructed. The obtained temperature fields for heat flux q1 showed that with increasing depth of the material, the temperature decreases from 2480 to 650 K. The values of maximum temperatures on the material surface are slightly higher than necessary to obtain nanostructures at lower depths maximum temperatures decrease to nanostructures can be realized. Simultaneously, under the action of heat flux q2 = 105 W/m2, the maximum surface temperature decreased to values of 1950 K, and at depth it was 550 K. and was equal to 106 K/s at q2. All these confirmed the possibility of creating conditions for the formation of nanostructures. Due to the temperature range obtained from the calculated temperature fields, the depths of the aluminum alloy where nanostructures can be formed were determined. Studies of the effect of laser radiation spot size on the surface of the material on the formation of nanostructures were also conducted, which showed that when exposed to a spot size of 3 · 103 to 10-3 m, the possibility of nanostructures is significantly reduced, while reducing the spot size to 10-4 m leads to a significant increase in the possibility of forming nanostructures. To estimate the possible volume of nanostructures, the dependence of the nanocluster size on the heat flux density in the range from 107 to 1010 W / m2 and its action time in the range from 10-9 to 10-3 s were considered. The dependence of the maximum temperature on the heat flux density and the time of its action is also constructed. All this allows you to choose the technological parameters of laser radiation to obtain nanostructured layers on aluminum alloys, and the ability to determine the size of nanostructures allows you to predict the physical and mechanical characteristics of the surface layers of processing materials. These studies may be of interest to specialists in strengthening the surfaces of aluminum alloys and further studies of nanostructures.

Creation and Magnetic Study of Ferrites with Magnetoplumbite Structure Multisubstituted by Al3+, Cr3+, Ga3+, and In3+ Cations.

Multisubstituted barium ferrites with a magnetoplumbite structure were obtained by the method of solid-phase reactions with ferritization and pre-firing. Three-charged, mainly diamagnetic cations Al3+, Cr3+, Ga3+, and In3+ were chosen as substituents for the Fe3+ iron cations, the proportion of which in solid solutions did not exceed 50%. The values of the configurational mixing entropy were calculated for all the compositions. A slight deviation of the chemical composition of the obtained solid solutions from the nominal value was established by the energy-dispersive X-ray spectroscopy method. The phase purity and values of the unit cell parameters were refined from X-ray scattering data using full-profile analysis in the Rietveld method. A non-monotonic behavior of the unit cell parameters as a function of the B-sub-lattice average ionic radius of the magnetoplumbite structure was found. A minimum unit cell volume of ~667.15 Å3 was found for the composition BaFe6.11Al1.56Cr2.17Ga2.16O19 with a B-sub-lattice average ionic radius of ~7.449 Å. The average crystallite size varied within 5.5–6.5 μm. The temperature and field dependencies of the magnetization have been measured. The values of the saturation magnetization, residual magnetization, hysteresis loop squareness, and coercivity at 50 K and 300 K were extracted from the experimental data. Using the Law of Approach to Saturation, the magnetic crystallographic anisotropy coefficient and anisotropy field were calculated. Multisubstitution leads to a significant decrease in such magnetic parameters as the magnetic ordering temperature and spontaneous magnetization at both temperatures. The maximum magnetic ordering temperature of ~297.7 K was found for the composition BaFe5.84Ga6.19O19 with a B-sub-lattice average ionic radius of ~7.586 Å in a field of 500 Oe. A maximum saturation magnetization of ~24.7 emu/g was found for the composition BaFe5.84Ga6.19O19 with a B-sub-lattice average ionic radius of ~7.586 Å at 50 K. A maximum hysteresis loop squareness of ~0.72 was found for the composition BaFe6.11Al1.56Cr2.17Ga2.16O19 with an average ionic radius of ~7.449 Å at 50 K. A maximum magnetic crystallographic anisotropy coefficient of ~2.09 × 105 Erg/g was found for the composition BaFe6.19Al1.25Cr1.57Ga1.74In1.26O19 with a B-sub-lattice average ionic radius of ~7.706 Å at 50 K. The frustrated magnetic state including the nano-sized clusters with an average diameter in the range of 50–200 nm was established from the results of measuring the ZFC and FC temperature magnetizations. The interpretation of the obtained experimental data is carried out taking into account the increased stability of high-entropy phases and regular changes in the intensity of the Fe3+(Al3+, Cr3+, Ga3+, In3+)–O2−–Fe3+(Al3+, Cr3+, Ga3+, In3+) indirect superexchange interactions as a result of magnetic dilution of the iron sub-lattice in the magnetoplumbite structure.

Magnetization changes with surface decorated in different ferrimagnetic nanoclusters

Based on the effective field theory with correlations, the magnetic characteristics of two sizes of surface-decorated nanoclusters were investigated. The magnetic phenomena of the two systems were observed. The size, exchange coupling, anisotropy, and transverse magnetic field have critical effects on the phase diagram. The reentrant behavior, namely, the two-phase transition temperatures, was observed in the phase diagram. In particular, the possibility of depressed saturation magnetization in the system was analyzed.

Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis.

The work is devoted to computer studies of the structural and physical properties of such self-organizing structures as peptide nanotubes (PNT) based on diphenylalanine (FF) dipeptide with different initial isomers of the left (L-FF) and right (D-FF) chiralities of these dipeptides. The structures under study are considered both with empty anhydrous and with internal cavities filled with water molecules. Molecular models of both chiralities are investigated using quantum-chemical DFT and semi-empirical methods, which are in consistent with the known experimental data. To study the effect of nano-sized clusters of water molecules embedded in the inner hydrophilic cavity on the properties of nanotubes (including the changes in their dipole moments and polarizations), as well as the changes in the structure and properties of water clusters themselves (their own dipole moments and polarizations), the surfaces of internal cavities of nanotubes and outer surfaces of water cluster structures for both types of chirality are analyzed. A specially developed method of visual differential analysis of structural features of (bio)macromolecular structures is applied for these studies. The results obtained of a number of physical properties (interacting energies, dipole moments, polarization values) are given for various cases and analyzed in comparison with the known data. These data are necessary for analyzing the interactions of water molecules with hydrophilic parts of nanotube molecules based on FF, such as COO- and NH3 + , since they determine many properties of the structures under study. The data obtained are useful for further analysis of the possible adhesion and capture of medical molecular components by active layers of FF-based PNT, which can be designed for creating capsules for targeted delivery of pharmaceuticals and drugs on their basis.