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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Gold Nanorod-Affibody Conjugates Mediate Cancer Photothermal Therapy under 808 nm LED Irradiation

Current HER2-targeted therapies including monoclonal antibodies, antibody-drug conjugates (ADCs) and small-molecule tyrosine kinase inhibitors face limitations such as hepatotoxicity, development of treatment resistance, and subsequent disease relapse. To overcome these challenges, this study combines the specificity of a HER2-targeting affibody molecule (Z HER2:2891 -Cys) with the photothermal properties of gold nanorods (AuNRs), forming bioconjugates (Affi–AuNRs) for selective treatment of HER2-positive cancer cells. Affi–AuNRs were fabricated via a two-step surface modification: (i) ligand exchange to displace cetyltrimethylammonium bromide (CTAB) with poly(ethylene glycol) methyl ether thiol (mPEG-SH), and (ii) covalent attachment of the affibody molecule via Au–S chemistry. Affi-AuNRs exhibited a photothermal conversion efficiency of 64 ± 5%, comparable to that of CTAB-stabilized AuNRs (59 ± 4%). Confocal microscopy confirmed that Affi-AuNRs are selectively internalized by HER2-positive SKOV-3 cells, with minimal uptake by HEK293T cells, which have low HER2 expression. Upon exposure to 808 nm near-infrared (NIR) LED irradiation (408 mW cm –2 , 15 min), Affi-AuNRs significantly reduced SKOV-3 cell viability by 85 ± 9% (p < 0.001) relative to untreated controls with no detectable cytotoxicity in HEK293T cells. These results demonstrate HER2-selective photothermal cytotoxicity mediated by Affi–AuNRs under defined 808 nm LED irradiation conditions, supporting their continued development as nanotheranostic tools that integrate affibody-mediated specificity with plasmonic heating.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synergistic effects of Al, Ga, and In doping on ZnO nanorod arrays grown via citrate-assisted hydrothermal technique for highly efficient and fast scintillator screens

To be used as efficient alpha particle scintillator in the fields of nuclear security, nuclear nonproliferation and high-energy physics, scintillator screens must have high light output and fast decay properties. While there has been a great deal of progress in scintillation efficiency, achieving fast decay time properties are still a challenge. In this work, the near band edge (NBE) UV luminescence and alpha particle induced scintillation properties of vertically aligned densely packed ZnO nanorods (NRs) doped with Al, Ga, and In have been thoroughly investigated. The high crystalline hexagonal wurtzite structure with a strong orientation through the c -axis plane (002) and aspect ratios in the range 13–22 have been observed for all ZnO NRs. Electron paramagnetic resonance (EPR) analysis exhibited paramagnetic signals at g ≈ 1.96 for all ZnO NRs. A cost effective green hydrothermal synthesis technique was employed to grow well-aligned NRs. Using citrate as an additive acting as a strong reducing agent in the solution during the crystal growth, defects on the surface are significantly suppressed, thereby enhancing the NBE UV emission. Significantly higher NBE UV emission was observed from the top surface of ZnO NRs in cathodoluminescence (CL) microscopy. Results show that citrate assisted donor doping of ZnO NRs not only reduces the defect emission and NBE self-absorption, but also induces fast decay time (~ 600–700 ps), which makes ZnO NRs a good candidate for fast alpha particle scintillator screens used in associated particle imaging for time and direction tagging of individual neutrons generated in D–T and D–D neutron generators.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Ranges of applicability for the continuum beam model in the mechanics of carbon nanotubes and nanorods

Limitations in the validity of the continuum beam model for carbon nanotubes (NTs) and nanorods are examined. Applicability of all assumptions used in the model is restricted by the two criteria for geometric parameters that characterize the structure of NTs. The key non-dimensional parameters that control the NT buckling behavior are derived via dimensional analysis of the nanomechanical problem. A mechanical law of geometric similitude for NT buckling is extended from continuum mechanics for different molecular structures. A model applicability map, where two classes of beam-like NTs are identified, is constructed for distinct ranges of non-dimensional parameters. Expressions for the critical buckling loads and strains are tailored for two classes of NTs and compared with the data provided by the molecular dynamics simulations. copyright 2001 Elsevier Science Ltd. All rights reserved.

Continuum beam model↗
DOE OSTI2026

Colloidal Synthesis of Palladium Nanocluster‐Decorated Cs 3 Sb 2 Cl 9 Perovskite Heterostructural Nanorods for Enhanced CO 2 Photoreduction

Developing efficient and sustainable photocatalysts for CO 2 reduction remains a significant challenge, particularly with environmentally benign materials. Here, in this study, we report the first one-step synthesis of metal–lead-free perovskite heterostructural nanocrystals by decorating Cs 3 Sb 2 Cl 9 perovskite nanorods with size-controlled Pd nanoclusters via a one-step hot-injection method. The resulting Pd-Cs 3 Sb 2 Cl 9 heteronanorods (HNRs) exhibit strong interfacial electronic coupling, enhanced charge separation, and excellent colloidal stability. Transient absorption spectroscopy and DFT calculations reveal a built-in electric field that drives directional electron transfer from the perovskite host to the Pd domains. Under UV irradiation, the Pd-Cs 3 Sb 2 Cl 9 HNRs demonstrate excellent CO 2 photoreduction activity with high CH 4 selectivity, achieving a record apparent quantum yield (AQY) of 2.62% among halide perovskite nanocrystal-based systems with a large electronic yield of 689.3 ± 12.2 µmol·g cat −1 . In situ spectroscopic monitoring and Gibbs free energy analysis further unveil a Pd-facilitated reaction pathway involving stabilization of key intermediates. This work introduces a new class of lead-free perovskite-based heterostructures through a facile one-step synthesis strategy and offers a new design principle for next-generation photocatalysts for solar fuel production.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces

Here, we demonstrate a route to modulate Casmir–Lifshitz interactions between anisotropic nanoparticles and magnetic fluids. By semiclassical quantum electrodynamics, we study ground state dispersion forces for cylindrical dielectric nanorods made of polystyrene (PS) and zinc oxide (ZnO) embedded in toluene-based host media with gold-coated magnetite nanoparticles and also predict magnetic contributions to the fully retarded excited state interaction. The variation in magnetic permeability enables tuning between repulsive and attractive interactions, and measurable magnetic Casimir traps are predicted between a pair of ZnO–PS nanoparticles whose equilibrium position can be modulated over an order of magnitude with a small variation in the size of the magnetite nanoparticle. This provides an alternative magnetic Casimir-effect pathway to reversibly tune quantum electromagnetic forces at the nanoscale for the assembly and enhancement of colloidal stability.

Excited-state interaction↗
DOE OSTI2024

Automated Gold Nanorod Spectral Morphology Analysis Pipeline

The development of a colloidal synthesis procedure to produce nanomaterials with high shape and size purity is often a time-consuming, iterative process. This is often due to quantitative uncertainties in the required reaction conditions and the time, resources, and expertise intensive characterization methods required for quantitative determination of nanomaterial size and shape. Absorption spectroscopy is often the easiest method for colloidal nanomaterial characterization. However, due to the lack of a reliable method to extract nanoparticle shapes from absorption spectroscopy, it is generally treated as a more qualitative measure for metal nanoparticles. This work demonstrates a gold nanorod (AuNR) spectral morphology analysis tool, called AuNR-SMA, which is a fast and accurate method to extract quantitative structural information from colloidal AuNR absorption spectra. To demonstrate the practical utility of this model, we apply it to three distinct applications. First, we demonstrate this model's utility as an automated analysis tool in a high-throughput AuNR synthesis procedure by generating quantitative size information from optical spectra. Second, we use the predictions generated by this model to train a machine learning model to predict the resulting AuNR size distributions under specified reaction conditions. Third, we apply this model to spectra extracted from the literature where no size distributions are reported and impute unreported quantitative information on AuNR synthesis. This approach can potentially be extended to any other nanocrystal system where absorption spectra are size dependent, and accurate numerical simulation of absorption spectra is possible. In addition, this pipeline could be integrated into automated synthesis apparatuses to provide interpretable data from simple measurements, help explore the synthesis science of nanoparticles in a rational manner, or facilitate closed-loop workflows.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Single-particle detection of enhanced polarizability in Au-decorated semiconducting nanorods via scanning dielectric microscopy

Hybrid nanostructures that combine semiconducting and metallic components offer great potential for photothermal therapy, optoelectronics, and sensing, by integrating tunable optical properties with enhanced light absorption and charge transport. Boosting the integrated performance of these hybrid systems demands techniques capable of probing local variations of the physical properties inaccessible to bulk analysis. Here, we report the single-particle dielectric characterization of hybrid, semiconducting bismuth sulfide (Bi 2 S 3 ) nanorods (NR) decorated with metallic Au nanoparticles (NP), employing scanning dielectric microscopy, which uses electrostatic force microscopy in combination with finite-element numerical simulations. We reveal a pronounced enhancement in the local dielectric response of Bi2S3 upon Au decoration, attributed to interfacial polarization and electron transfer from Au to the Bi 2 S 3 matrix, thus suggesting a enhanced metallic-like polarizability at the single-particle level. Numerical simulations show that the response is dominated by the vertical component of the permittivity and that the decorating metallic Au NP produce only moderate shielding of the semiconductor Bi 2 S 3 NR core, indicating that the large increase in the dielectric response originates primarily from intrinsic modifications within the NR. Overall, these findings provide direct insight into structure–property relationships at the single-particle level, supporting the rational design of advanced hybrid nanostructures with tailored electronic functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanistic insight into the effects of A-site doping in perovskite nanorods on interfacial Li-ion and Na-ion transport in polymer–perovskite composite electrolytes

Composite polymer electrolytes (CPEs) offer a promising pathway to safer and higher energy density electrochemical energy storage yet optimizing interfacial ion transport remains a critical challenge due to high resistances and a lack of understanding of the complex interfacial electrostatic interactions. This work investigates the mechanistic origins of the interfacial ion transport enhancement in single-ion conducting (SIC) polymer electrolytes filled with A-site disordered perovskite LaxMyTiOz (LMTO) (M = Li, Na, K) nanorods. By integrating Density Functional Theory (DFT) with broadband dielectric spectroscopy (BDS) and pulsed-field-gradient NMR (PFG-NMR), we analyze the ion transport behavior in Li-based and Na-based SIC systems containing compositionally distinct LMTO fillers (LMTO800 and LMTO900). Specifically, we introduce the site-to-site energy difference (ΔE) descriptor, which extends beyond single-site descriptors such as adsorption energy and ion binding energies. We demonstrate that ΔE together with ion binding energies provide a more comprehensive picture of the energy landscape at the polymer–ceramic interface. The combined DFT and experimental results show that A-site doping in the ceramic filler can effectively modulate ΔE and ion binding energies, creating a favorable potential energy landscape that promotes enhanced ion transport along the interface. This comprehensive study illustrates the impact of ceramic compositional tuning on interfacial ion transport and provides materials design rules towards real-world applications.

B shepard, Lauren [Pennsylvania State University]↗
NASA NTRS1996

Displacement Energies for Nanorods

The geometries have been optimized and harmonic frequencies computed for three small hydrocarbon rods. The two lowest unique frequencies correspond to a torsion and a bend of the rods. The energy to bend or twist the rods has been computed by adding a fraction of the normal coordinate corresponding to these two modes to the equilibrium geometry. The density functional theory (using B3LYP) and self-consistent field (SCF) results are very similar for all properties considered.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2024

Effect of different crystallographic properties on the electrical conductivity of two polymorphs of a spin crossover complex

In this study, the structure and transport properties of two polymorphs, nanoparticles and nanorods, of the iron(II) triazole [Fe(Htrz) 2 (trz)](BF 4 ) spin crossover complex were compared. Conductive atomic force microscopy was used to map the electrical conductivity of individual nanoparticles and nanorods. The [Fe(Htrz) 2 (trz)](BF 4 ) nanorods showed significantly higher conductivity compared to nanoparticles. This difference in electrical conductivity is partially associated to the different Fe–N bond lengths in each of the polymorphs, with an inverse relationship between Fe–N bond length and conductivity. Transport measurements were done on the nanorods for both high spin (at 380 K) and low spin (at 320 K) states under dark and illuminated conditions. The conductance is highest for the low spin state under dark conditions. In illumination, the conductance change is much diminished.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Uncovering the Size-dependent Thermal Solid Transformation of Akaganéite

Investigating the structural evolution and phase transformation of iron oxides is crucial for gaining a deeper understanding of geological changes on diverse planets and preparing oxide materials suitable for industrial applications. In this study, we employed in-situ heating techniques in conjunction with transmission electron microscopy (TEM) observations and ex-situ characterization to thoroughly analyze the thermal solid-phase transformation of akaganéite one-dimensional (1D) nanostructures with varying diameters. Our findings offer compelling evidence for a size-dependent morphology evolution in akaganéite 1D nanostructures, which can be attributed to the transformation from akaganéite to maghemite (?-Fe2O3) and subsequent crystal growth. Specifically, we observed that akaganéite nanorods with a diameter of around 50 nm transformed into hollow polycrystalline maghemite nanorods, which demonstrated remarkable stability without arresting crystal growth under continuous heating. In contrast, smaller akaganéite nanoneedles or nanowires with a diameter ranging from 20 to 8 nm displayed a propensity for forming single-crystal nanoneedles or nanowires through phase transformation and densification. By manipulating the size of the precursors, we have developed a straightforward method for the synthesis of single-crystal and polycrystalline maghemite nanowires through solid-phase transformation. These significant findings provide new insights into the size-dependent structural evolution and phase transformation of iron oxides at the nanoscale.

Wang, Xiang↗
DOE OSTI2025

Chemical Interface Damping Revealed by Single-Particle Absorption Spectroscopy

Plasmon-induced interfacial charge separation is a promising way to efficiently extract energetic carriers through direct plasmon decay. This mechanism of charge transfer has been investigated by single-particle scattering spectroscopy, which measures the homogeneous plasmon line width. The line width is broadened by charge transfer, generally known as chemical interface damping. However, conflicting reports exist regarding the effect of chemical interface damping on the corresponding single-particle absorption spectrum, which is needed to accurately determine absolute light conversion efficiencies. This work aims to resolve this question by directly correlating absorption and scattering spectra of individual gold nanorods in the presence and absence of a charge-accepting interface. We find that for TiO 2 coated nanorods, the absorption line width is indeed broadened due to chemical interface damping but is overall narrower than the scattering line width. Here, chemical interface damping is furthermore found to increase with larger resonance energies. The observed differences in line widths between absorption and scattering are elucidated within the context of an analytically tractable model describing the lowest energy optically bright and higher-order optically dark plasmon modes of the nanorod, including bulk, radiative, and chemical interface damping effects. Taken together, these results establish that single-particle absorption spectroscopy is capable of revealing interfacial charge injection by direct plasmon decay.

absorption↗
DOE OSTI2024

Three Distinctive Steps for Heterogeneous Nucleation of Tunnel-Structured Mn Oxide on Quartz under Light Exposure

Natural manganese (Mn) oxide coatings, resulting from the heterogeneous nucleation on foreign substances, have garnered interest based on their importance in the reaction with organic substances and in environmental systems. However, the heterogeneous nucleation of the natural Mn oxide coatings still remains elusive. Here, via fast photochemical oxidation of Mn 2+ (aq), we show that Mn(IV) oxide nuclei form and aggregate on quartz in three distinct successive stages: (i) a nanocrystalline film of unaligned grain forms, (ii) nanoislands develop on the film, and (iii) nanorods form on the nanoislands. Each stage has different crystalline structures and forms by aligned attachment of nanoscale precursors on the preceding surface. Crystal lattice analyses confirm the crystalline development, from the short-range order of the Mn oxide film to the long-range order of the nanorods. Also, the heterogeneous nucleation observed in this work produced groutellite-like tunnel structures of Mn oxide on quartz. Furthermore, this revealed pathway of the heterogeneous nucleation can offer a new perspective on the variety of poorly crystalline structures of natural Mn oxides found in the environment, which can affect elemental redox cycles, contaminant sequestration and removal, and soil carbon storage.

Aligned attachment↗
DOE OSTI2026

Co 2 P-Pt Heterostructure Interfaces for Electrocatalytic Hydrogen Evolution

Pt-based electrocatalysts are effective for the hydrogen evolution reaction (HER); however, their limited ability to facilitate water dissociation and suboptimal hydrogen binding energy (H BE ) in alkaline electrolytes result in slow reaction kinetics, which hinders their cost-efficiency and practical applications. This study reports the synthesis of Co 2 P-Pt heterostructure nanorods using a seed-mediated growth method, producing a high density of Co 2 P-Pt interfacial sites. Density functional theory (DFT) calculations indicate that electronic interactions at these interfaces optimize H BE on Pt, while the interfacial sites promote water dissociation. The Co 2 P-Pt nanorods demonstrate an overpotential of 14 mV at 10 mA cm −2 for the HER, highlighting the potential of precisely engineered metal-metal phosphide interfaces for enhancing electrocatalytic efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Critical role of polymer-ceramic ion exchange for high conductivity composite electrolytes

Polymer-ceramic composites offer a path to enhance the transport and mechanical properties of solid electrolytes. However, an in-depth understanding of the extent and role of ion transport along and across polymer-ceramic interfaces in these systems is lacking. We have recently shown that Li-conducting Li 0.11 Na 0.24 K 0.02 La 0.43 TiO 2.82 (LMTO) nanorods can be prepared by a molten flux method, and the addition of 30–50 weight (wt.)% LMTO to a bis[(trifluoromethyl)sulfonyl]imide-vinyl ethylene carbonate-based single-ion conducting (SIC) polymer electrolyte leads to a two-fold enhancement in Li-ion conductivity, from 1.4 to 3.0 × 10 −5 S/cm at 30 °C. In the present study, we use NMR methods to identify the Li-ion transport pathways and determine the timescale of chemical exchange between the SIC polymer and LMTO ceramic components. Tracer exchange NMR indicates preferential transport through the polymer or polymer-interfacial regions, and exchange spectroscopy (EXSY) and a new isotope exchange method reveal negligible Li exchange between the SIC polymer and LMTO ceramic up to several days. Here, LMTO nanorods act as a passive filler. Our results further highlight that significant (e.g., 10- or 100-fold) conductivity enhancements in composite electrolytes can only be achieved 1) with ionically-conductive fillers, and 2) when both the ceramic and polymer components actively participate in long-range transport. For this, fast interfacial ion exchange is needed. In conclusion, this leads us to introduce a critical interfacial ion exchange time to evaluate whether a filler actively contributes to conduction in a composite electrolyte, and screen for promising polymer-ceramic pairings to accelerate the development of high conductivity solid electrolytes.

Battery, Solid electrolyte↗