Three-dimensional Nanostructures Research Articles

Development of a 4-DOF inchworm piezoelectric platform and its experiments on nano scale variable depth scratching

Abstract Recent developments in nanotechnologies have highlighted the demand for multi-dimensional, cross-scale and variable-depth nanoscale structures for applications such as nanofluidic chips, nanosensors, nanoelectronics and many more. Therefore, the implementation and system of cross-scale and variable-depth nanomanufacturing is the core of advanced nanotechnologies. Among all of the current methods, nano scratching is the easiest and most flexible approach with the advantages of low cost and simple machining procedures. In this work, a three-dimensional piezoelectric manufacturing system (PMS) based on a self-developed four-degree-of-freedom (4-DOF) inchworm piezoelectric platform is proposed for implementation of cross-scale and variable-depth nano scratching. Based on the PMS, effects of the scratching parameters such as exciting voltage and frequency on scratching depth and quality are discussed. In addition, the scratching experiments were successfully performed and achieved the nanoscale depth variation of the grooves, nesting rectangles, and concentric circles using the multi-DOF and cross-scale output characteristics of the proposed 4-DOF piezoelectric platform. To sum up, the PMS based on the 4-DOF inchworm piezoelectric platform has potential applications in the fields of machining three-dimensional nanostructures within millimeter scale.

Localized hybridization chain reaction amplifier utilizing three-dimensional DNA nanostructures for efficient and reliable microRNA imaging in living cells

MicroRNAs (miRNAs) are pivotal in regulating biological processes such as cell proliferation and disease progression. Traditional miRNA detection methods like qRT-PCR and Northern blotting do not allow for monitoring dynamic changes in living cells and typically require invasive sample collection. This research presents a robust, non-enzymatic technique known as the Localized Hybridization Chain Reaction Amplifier (LHCRA), designed for real-time, in vivo miRNA imaging. This method addresses these limitations by providing rapid and sensitive detection of miRNAs, crucial for progressing clinical diagnostics and research. The LHCRA utilizes hairpin chain reaction probes embedded within self-assembled DNA micelles (DM), significantly amplifying miRNA signals. LHCRA demonstrated exceptional performance, with a detection limit of 100 pM and a response time of 10 min. Importantly, it effectively differentiated between cancerous and normal cells using clinical peripheral blood samples, showcasing high specificity and stability under physiological conditions. Additionally, LHCRA maintained consistent performance in complex biological media, including 10 % serum and 2 U/mL DNase I, confirming its broad applicability in various diagnostic scenarios. This performance highlights LHCRA's potential as a transformative tool in miRNA-based diagnostics. The introduction of LHCRA marks a significant advancement in miRNA detection technology. By enabling accurate, non-invasive, and real-time monitoring of miRNA dynamics within living cells, this method offers substantial potential to enhance diagnostic accuracy and deepen our understanding of disease mechanisms, particularly in cancer. Thus, it could greatly improve therapeutic strategies and patient outcomes in clinical environment.

A novel electrochemical immunosensor based on AuNPs/PNR/CS@MWCNTs-COOH for rapid detecting warning markers-BNP of heart failure caused by myocardial infarction

Heart failure (HF) is an insidious and dangerous disease that significantly impairs a patient’s quality of life and safety. It is not easy to detect in mild cases, and once it progresses to severe stages, deterioration can be rapid and challenging to reverse. Currently, early warning and prognostic risk assessment technologies are lacking, and there is an urgent need for precise early warning, risk assessment and diagnosis and treatment of HF at the cellular or molecular level. In this study, an electrochemical immunosensor based on AuNPs/PNR/CS@MWCNTs-COOH was prepared to detect brain natriuretic peptide (BNP), a biomarker for early warning of HF caused by myocardial infarction. Among them, the CS@MWCNTs-COOH nanocomposites and the polymerized neutral red (PNR) films on the electrode surface effectively enhanced the conductivity of the modified electrodes and significantly increased the specific surface area through the formation of three-dimensional nanostructures. AuNPs loaded on PNR/CS@MWCNTs-COOH provided a stable gold-ammonia bond for the specific antibody loading of BNP, facilitating the development of an electrochemical immunosensor with high selectivity for BNP detection. Furthermore, this work used cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) to improve aspects that influence the immunosensor’s analytical performance. Under ideal conditions, the immunosensor was tested for immunological qualities using differential pulse voltammetry (DPV), resulting in sensitive measurement of BNP concentration in undiluted serum samples.The peak current Ip of the response signal is linearly proportional to the LgCBNP in the range of 1.95 × 10−3 ng mL−1 to 8.0 ng mL−1, with a detection limit of 0.80 × 10−3 ng mL−1 (S/N=3). It can achieve highly sensitive identification and detection of trace BNP in complex biological samples and provide a convenient and efficient method for HF-related marker detection. Furthermore, it also can serve as a scientific basis and a new method for the development of early warning technology for HF and related pathological mechanism research.

Management of Light Absorption Based on Sidewall Reflection for Fabricating High-Performance Flexible Nano-Coned Sb2Se3 Thin Film Photovoltaics.

High performance and robustness are the key factors to boosting wearable and portable applications. Although the 1D crystal structure makes the Sb2Se3 thin film more tolerant to physical deformation upon bending, the conventional planar structures still cannot undergo repeated mechanical bending due to the induced stress/strain inside devices, which can be well addressed by constructing three-dimensional nanostructures. Besides, the electron diffusion length has two values, 0.3 μm in the [221] direction and 1.7 μm in the [001] direction, in the Sb2Se3 thin film, which limits the absorber thickness, for getting an effective carrier collection; thus, a strong light trapping effect enabling sufficient light harvesting is needed to allow the use of a very thin light absorption layer. Herein, the nanoconed Sb2Se3 solar cells have been designed, and their light absorption behaviors were investigated within a finite-element simulation under the substrate back-reflection, indicating that the reflection of the bottom part always works positively, while the effect of the nanocone sidewall on absorption enhancement largely depends on its geometry, arising from resonant or scattering modes. These results provide a practical guide in designing/establishing an easier/simpler way to fabricate high-performance and mechanically stable flexible nanostructured Sb2Se3 thin film solar cells.

Unravelling charge carrier dynamics for enhancement of photocatalytic performance in Pd/MoS2 nanocomposites for water remediation of real-world pollutants

In this study, Pd/MoS2 nanocomposites were successfully synthesized incorporating Pd nanoparticles into three-dimensional (3D) flower-like MoS2 nanostructures. The controlled introduction of Pd was aimed to optimize the photocatalytic performance of the resulting nanocomposites, which exhibited exceptional efficiency in degrading various organic pollutants and antibiotic tetracycline (TC) under simulated solar light irradiation. The nanocomposites with an optimized Pd concentration of 2.5 % demonstrated outstanding photocatalytic efficiency, achieving the degradation of Rhodamine B (RhB), Methylene blue (MB), TC by 98 %, 98 %, and 96 %, respectively, with specific interval of 40, 30 and 60 min. The reaction rate constant of the Pd/MoS2 nanocomposites was measured to be 0.7798 min−1 using pseudo first-order rate kinetics. The value is about 19 times higher than that of pure MoS2 (0.00414 min−1) for degradation of RhB. The improved photocatalytic performance of these nanocomposites can be attributed to several factors. Firstly, the incorporation of Pd nanoparticles substantially enhanced their light absorption capabilities, leading to an overall increase in photocatalytic efficiency. Moreover, the presence of Pd contributed to a large surface area, further enhancing the nanocomposite's photocatalytic potential. Importantly, the formation of a built-in electric field at Pd/MoS2 interface facilitated the efficient separation of the electron-hole pairs, extending the life time of these photoinduced charge carriers. This study offers valuable insights into development of MoS2-based photocatalyst, which hold significant promise for addressing water pollution challenges and making substantial contributions to the field of water purification and environmental remediation.

Dry cleaning of InSb surfaces by hydrogen molecule exposure in ultrahigh vacuum

Cleaning semiconductor surfaces by atomic hydrogen or hydrogen plasma has gained significant interest because such a dry-cleaning method enables to reduce consumption of chemicals and pure water, and to treat challenging surfaces of three-dimensional semiconductor nanostructures. We have studied effects of mere H2 molecule exposures on (111)B and (110) surfaces of InSb with native oxides in an ultrahigh-vacuum (UHV) chamber. Without any hydrogen cracking, exposure of native-oxide covered InSb(111)B, heated simultaneously at 350 °C, to H2 with a partial pressure of 5∙10−5 mbar decreases amount of surface oxides and carbon, according to x-ray photoelectron spectroscopy, and provides (2×2) low-energy electron diffraction (LEED) pattern. Scanning tunneling microscopy indicates that this InSb(111)B(2×2) surface contains still extra Sb. When the InSb temperature increases to 400 °C during the H2 exposure, LEED changes to (3×3) pattern, which is known to arise from a less Sb-rich surface compared to InSb(111)B(2×2). When InSb(111)B(3×3) is exposed to H2 at the lowered temperature of 300 °C, LEED changes back to (2×2), which is discussed to arise from that InSb(111)B(3×3) contains still oxygen. Experiments for InSb(110) support that the found H2 exposure effects apply to different crystal faces of InSb.

Low-energy modeling of three-dimensional topological insulator nanostructures

Low-energy modeling of three-dimensional topological insulator nanostructures

Nickel-Molybdenum-Based Three-Dimensional Nanoarrays for Oxygen Evolution Reaction in Water Splitting.

Water splitting is an important approach to hydrogen production. But the efficiency of the process is always controlled by the oxygen evolution reaction process. In this study, a three-dimensional nickel-molybdenum binary nanoarray microstructure electrocatalyst is successfully synthesized. It is grown uniformly on Ni foam using a hydrothermal method. Attributed to their unique nanostructure and controllable nature, the Ni-Mo-based nanoarray samples show superior reactivity and durability in oxygen evolution reactions. The series of Ni-Mo-based electrocatalysts presents a competitive overpotential of 296 mV at 10 mA·cm-2 for an OER in 1.0 M KOH, corresponding with a low Tafel slope of 121 mV dec-1. The three-dimensional nanostructure has a large double-layer capacitance and plenty of channels for ion transfer, which demonstrates more active sites and improved charge transmission. This study provides a valuable reference for the development of non-precious catalysts for water splitting.

Hierarchical Bifunctional NiO Electrocatalyst: Highly Porous Structure Boosting the Water Splitting Activity.

The development of an efficient, low-cost and earth-abundant electrocatalyst for water splitting is crucial for the production of sustainable hydrogen energy. However their practical applications are largely restricted by their limited synthesis methods, large overpotential and low surface area. Hierarchical materials with a highly porous three-dimensional nanostructure have garnered significant attention due to their exceptional electrocatalytic properties. These hierarchical porous frameworks enable the fast electron transfer, rapid mass transport, and high density of unsaturated metal sites and maximize product selectivity. Here the process involved obtaining monodispersed microrod-shaped Ni(OH)2 through a hydrothermal reaction, followed by a heat treatment to convert it into hierarchical microrod-shaped NiO materials. N2 sorption analysis revealed that the BET surface area increased from 9 to 89 m2/g as a result of the heat treatment. The hierarchical microrod-shaped NiO materials demonstrated outstanding bifunctional electrocatalytic water splitting capabilities, excelling in both HER and OER in basic solution. Overpotential of 347 mV is achieved at 10 mA/cm2 for OER activity, with a Tafel slope of 77 mV/dec. Similarly, overpotential of 488 mV is achieved at 10 mA/cm2 for HER activity, with a Tafel slope of 62 mV/dec.

Chiral 3D structures through multi-dimensional transfer printing of multilayer quantum dot patterns

Three-dimensional optical nanostructures have garnered significant interest in photonics due to their extraordinary capabilities to manipulate the amplitude, phase, and polarization states of light. However, achieving complex three-dimensional optical nanostructures with bottom-up fabrication has remained challenging, despite its nanoscale precision and cost-effectiveness, mainly due to inherent limitations in structural controllability. Here, we report the optical characteristics of intricate two- and three-dimensional nanoarchitectures made of colloidal quantum dots fabricated with multi-dimensional transfer printing. Our customizable fabrication platform, directed by tailored interface polarity, enables flexible geometric control over a variety of one-, two-, and three-dimensional quantum dot architectures, achieving tunable and advanced optical features. For example, we demonstrate a two-dimensional quantum dot nanomesh with tuned subwavelength square perforations designed by finite-difference time-domain calculations, achieving an 8-fold enhanced photoluminescence due to the maximized optical resonance. Furthermore, a three-dimensional quantum dot chiral structure is also created via asymmetric stacking of one-dimensional quantum dot layers, realizing a pronounced circular dichroism intensity exceeding 20°.

Starch-based self-assembled three-dimensional network nanostructure materials for sustainable cascade adsorption

Toward the development of a sustainable utilization strategy for adsorption materials, a starch-based adsorbent starch–chitosan–tannic acid (St–CTS–TA) with a three-dimensional (3D) structure was fabricated in water via electrostatic and hydrogen bonding reactions between St, CTS, and TA without using toxic reducing agents or special instruments. St-CTS-TA demonstrated a high specific surface area of 37 m2/g as well as a mesoporous/macroporous distribution ranging from 30 to 80 nm, which enhanced the mass transfer of adsorbate and the exposure of catechol groups in TA. The Langmuir isotherm adsorption model revealed that the highest adsorption capacities of St–CTS–TA for Fe3+ and Co2+ were 1678.2 and 944.8 mg/g, respectively. Surprisingly, the specific surface area of St–CTS–TA increased from 37 to 87 and 42 m2/g after Fe3+ and Co2+ adsorption, respectively, and the resulting St–CTS–TA–Fe and St–CTS–TA–Co could continuously adsorb basic fuchsin (BF) and rhodamine B (RhB). The adsorption capacities of St-CTS-TA-Fe and St-CTS-TA-Co for BF/RhB were found to be 1854.79/401.19 mg/g and 2229.77/537.49 mg/g, respectively, based on the Langmuir isotherm adsorption model.

Adoption of a Tetrahedral DNA Nanostructure as a Multifunctional Biomaterial for Drug Delivery.

DNA nanostructures have been widely researched in recent years as emerging biomedical materials for drug delivery, biosensing, and cancer therapy, in addition to their hereditary function. Multiple precisely designed single-strand DNAs can be fabricated into complex, three-dimensional DNA nanostructures through a simple self-assembly process. Among all of the synthetic DNA nanostructures, tetrahedral DNA nanostructures (TDNs) stand out as the most promising biomedical nanomaterial. TDNs possess the merits of structural stability, cell membrane permeability, and natural biocompatibility due to their compact structures and DNA origin. In addition to their inherent advantages, TDNs were shown to have great potential in delivering therapeutic agents through multiple functional modifications. As a multifunctional material, TDNs have enabled innovative pharmaceutical applications, including antimicrobial therapy, anticancer treatment, immune modulation, and cartilage regeneration. Given the rapid development of TDNs in the biomedical field, it is critical to understand how to successfully produce and fine-tune the properties of TDNs for specific therapeutic needs and clinical translation. This article provides insights into the synthesis and functionalization of TDNs and summarizes the approaches for TDN-based therapeutics delivery as well as their broad applications in the field of pharmaceutics and nanomedicine, challenges, and future directions.

Enhancing electrochemical properties of bacterial cellulose-derived carbon nanofibers through physical CO2 activation

Carbon nanofiber (CNF) derived from carbonization of bacterial cellulose (BC), with a unique three-dimensional porous nanostructure, has received significant interest in electrochemical applications. In this study, CNF samples were physically activated in CO2 at different temperatures and durations. Raman spectroscopy and FTIR analysis showed that CO2 activation caused hexagonal lattice defects, disorder, and oxygen-related functional groups in an amorphous carbon structure. CNF surface morphology changed after physical activation, reducing fiber diameter to 55 nm and introducing mesopores. Through activation temperature and time adjustments, surface area (870.1 m2/g) and micropore surface area (535.6 m2/g) and pore volume (0.2148 cm3/g) increased. EDX elemental analysis showed that activated CNF had a carbon concentration of > 90 %, while XPS analysis showed surface functional groups like C-C (sp2) and C-C (sp3) hybridization, which could improve electrolyte ion adsorption and accessibility. Electrochemical properties improved owing to CO2 activation. The optimal activation condition of 800 ℃ for 60 min resulted in the highest specific area capacitance of 552 mF cm−2 at 1 mA cm−2. This activated CNF electrode retained capacitance nearly unchanged up to 3,000 cycles. It also achieved the highest energy density of 76.7 mWh cm−2 at 500 mW cm−2. This study demonstrates the efficacy of CO2 physical activation for enhancing the electrochemical properties of CNF electrodes. The findings also highlight the importance of tailoring activation conditions, providing valuable insights for the design of advanced energy storage materials.

Tailoring Defects in B, N-Codoped Carbon Nanowalls for Direct Electrochemical Oxidation of Glyphosate and its Metabolites.

Tailoring the defects in graphene and its related carbon allotropes has great potential to exploit their enhanced electrochemical properties for energy applications, environmental remediation, and sensing. Vertical graphene, also known as carbon nanowalls (CNWs), exhibits a large surface area, enhanced charge transfer capability, and high defect density, making it suitable for a wide range of emerging applications. However, precise control and tuning of the defect size, position, and density remain challenging; moreover, due to their characteristic labyrinthine morphology, conventional characterization techniques and widely accepted quality indicators fail or need to be reformulated. This study primarily focuses on examining the impact of boron heterodoping and argon plasma treatment on CNW structures, uncovering complex interplays between specific defect-induced three-dimensional nanostructures and electrochemical performance. Moreover, the study introduces the use of defect-rich CNWs as a label-free electrode for directly oxidizing glyphosate (GLY), a common herbicide, and its metabolites (sarcosine and aminomethylphosphonic acid) for the first time. Crucially, we discovered that the presence of specific boron bonds (BC and BN), coupled with the absence of Lewis-base functional groups such as pyridinic-N, is essential for the oxidation of these analytes. Notably, the D+D* second-order combinational Raman modes at ≈2570 cm-1 emerged as a reliable indicator of the analytes' affinity. Contrary to expectations, the electrochemically active surface area and the presence of oxygen-containing functional groups played a secondary role. Argon-plasma post-treatment was found to adversely affect both the morphology and surface chemistry of CNWs, leading to an increase in sp3-hybridized carbon, the introduction of oxygen, and alterations in the types of nitrogen functional groups. Simulations support that certain defects are functional for GLY rather than AMPA. Sarcosine oxidation is the least affected by defect type.

Assembly of ligation chain reaction and DNA triangular prism for miRNA diagnostics

Controllable assembly of DNA nanostructure provides a powerful way for quantitative analysis of various targets including nucleic acid molecules. In this study, we have designed detachable DNA nanostructures at electrochemical sensing interface and constructed a ligation chain reaction (LCR) strategy for amplified detection of miRNA. A three-dimensional DNA triangular prism nanostructure is fabricated to provide suitable molecule recognition environment, which can be further regenerated for additional tests via convenient pH adjustment. Target triggered LCR is highly efficient and specific towards target miRNA. Under optimal experimental conditions, this approach enables ultrasensitive exploration in a wide linear range with a single-base resolution. Moreover, it shows excellent performances for the analysis of cell samples and clinical serum samples.

Multiscale Lamellar Regulation of Three-Dimensional Graphene-like Nanostructures for Electromagnetic Interference Shielding and Thermal Management

Multiscale Lamellar Regulation of Three-Dimensional Graphene-like Nanostructures for Electromagnetic Interference Shielding and Thermal Management

Unlocking low-concentration NH3 gas sensing: An innovative MOF-derived In2O3/Co3O4 nanocomposite approach

Ammonia (NH3) is an odorless gas with a pungent smell that can affect health differently based on exposure and concentration. In this study, indium oxide was decorated with cobalt oxide (In2O3/Co3O4) flower-like nanocomposites (NFs) as gas-sensitive materials, revealing p-type semiconducting characteristics. The detection of ammonia (NH3) at low concentrations is a significant challenge for chemoresistive gas sensors. Porous Co3O4 nanoflowers were combined with In2O3 nanoparticles to form p-n heterojunctions for NH3 detection. The p-n heterojunction effect and the capability of the sub-valent band to hold vacancies within In2O3 nanoparticles effectively inhibit electron-hole recombination and extend the carrier lifetime. The In2O3/Co3O4 = 0.04 ratio-based gas sensor exhibited excellent selectivity, achieving a low detection limit of 500 ppb for NH3 at 250 °C. The rapid diffusion of gas within the porous Co3O4 NSs and In2O3 nanoparticles accounted for the high response (7.72) and fast response/recovery time (92 s/51 s) of the In2O3/Co3O4-based gas sensor to 10 ppm NH3. This study presents a method for fabricating NH3 gas sensors with trace-level detection capabilities by adjusting the band structure of nanoparticles and three-dimensional metal-oxide nanostructures.

ZnO nanostructures with controlled morphological and optical properties for applications as efficient photocatalyst for malachite green degradation

This study aims to comparatively investigate the morphological and optical characteristics of zinc oxide nanoparticles as a function of the preparation conditions. A series of ZnO nanoparticles were synthesized by facile precipitation method at constant temperature, by varying the zinc sources (zinc acetate, zinc nitrate and zinc chloride) or the precipitant nature (hexamethylenetetramine, urea). The structural, morphological and optical attributes of the prepared ZnO samples were assessed by SEM, XRD, FTIR, UV–Vis and photoluminescence analyses. The morphology of the achieved samples varies from spiky sticks to hexagons or foils with irregular shapes, observing that urea favour the development of two- or three-dimensional ZnO nanostructures, while hexamethylenetetramine predominantly triggered the formation of highly organized one-dimensional structures. The XRD patterns of all ZnO samples matches zincite crystalline hexagonal phase and the evaluation of crystallite size revealed higher values for the samples prepared in the presence of hexamethylenetetramine (HMTA). The optical band gap of ZnO NPs, as estimated from the UV–Vis absorption spectra, varied slightly from 3.13 to 3.21 eV, while fluorescence investigation proves that samples prepared with urea precipitant have a lower rate of charge recombination. Tests on the photocatalytic degradation of malachite green dye under UV light irradiation demonstrated that the dynamics of photogenerated charge carriers play a significant role in the photocatalytic performance of ZnO samples.

Exploring the effect of morphology on electrochemical performance of nickel and cobalt metal-organic frameworks and their derivatives for supercapacitor and hydrogen evolution

This study explores the novel approach of investigating the use of binder-free nickel and cobalt metal-organic frameworks and their metal oxide derivatives in 1D, 2D, and 3D morphologies on Ni foam for applications in supercapacitors and hydrogen evolution. This research work involves changing parameters like precursor concentration, organic linkers, and reaction time, leading to the formation of stable one-, two-, and three-dimensional NiO and Co3O4 nanostructures. The morphologies of pristine MOFs and their corresponding oxides were comprehensively verified through FESEM analysis. Significantly, the materials with two-dimensional growth exhibited superior electrochemical performance in supercapacitors and good electrocatalytic performance in hydrogen evolution reaction when compared to their one-dimensional and three-dimensional counterparts. Among them, 2D NiO demonstrated exceptional performance as a supercapacitor electrode, with a specific capacity of 688.13 C g−1 (1376.26 F g−1) at 1 A g−1, surpassing 1D and 3D NiO nanostructures. It also demonstrated good stability by retaining 93.1 % of its initial capacity after 5000 cycles at 10 A g−1. The assembled asymmetric supercapacitor (ASC) achieved a high energy density of 65.27 Wh kg−1 at 375 W kg−1, maintaining 33.18 Wh kg−1 even at 7500 W kg−1. It also maintained 87.8 % retention of its initial capacity up to 5000 cycles at 10 A g−1. Furthermore, when tested for HER, all oxides exhibited better performances with specifically 2D NiO exhibiting good catalytic performance, reaching 10 mA cm−2 at a low overpotential of 129 mV (vs. RHE) and displaying remarkable stability over 24 h. This study upholds the superiority of two-dimensional sheet-like structures with interconnected network of nanoparticles in electrochemical and electrocatalytic performance compared to one-dimensional rod-like and three-dimensional pyramid-like structures.

Molecular insights into strengthening of biomineral apatite with carbon nanofillers: A simulation study

Biomineral apatite (Ap) has been widely utilized in clinical bone graft procedures for over 25 years. However, its lower tensile strength and fracture toughness compared to natural bone limit its application in large load-bearing systems. This approach aims to enhance the mechanical performance of Ap while preserving its bioactivity, thereby expanding its potential clinical applications. In this study, the creation and processing of carbon nanofiller-based Ap nanocomposites, including pristine and vacancy-defective carbon nanofillers, are investigated using molecular dynamics simulations. The mechanical behaviour of Ap nanocomposites reinforced with three types of carbon nanofillers (CNF) is examined: (i) three-dimensional metallic carbon nanostructure with interlocking hexagons T6B (beam-like), (ii) carbon nanotubes (CNT), and (iii) three-dimensional metallic carbon nanostructure with interlocking hexagons T6P (plate-like). The analysis encompasses detailing the methodology utilized for modelling the equilibrated structures of CNF/Ap nanocomposites, along with the characterization of their elastic parameters. Computational findings reveal the significant impact of CNT chirality, Aspect Ratio (AR) of T6B and orientation of T6P on the mechanical properties of the nanocomposites and observed inclusion of CNF enhances the mechanical properties compared with those of pure Ap. The findings indicate that the lower diameter CNT and smaller cross-sectional area of T6B exhibit higher tensile strength compared to the larger CNT diameter and larger cross-sectional area of T6B of the same length. Further, the analysis highlights the substantial influence of vacancy defects concentration on CNF on the mechanical behaviour of nanocomposites, with an increase in defects correlating to a decrease in the mechanical strength of both CNF and CNF-based nanocomposites.