SEARCH · Engineering Papers

Results for “BORON”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,027 records · Page 57

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Flash Communication: Boron K-edge XAS and TDDFT Studies of Covalent Metal–Ligand Bonding in Ni(C 2 B 9 H 11 ) 2

Ligand K-edge X-ray absorption spectroscopy (XAS), a technique that can measure variations in covalent metal–ligand bonding, has rarely been used to assess covalency in complexes containing metal–boron bonds. Here we describe ligand K-edge XAS and TDDFT studies of the Ni dicarbollide complex Ni(C 2 B 9 H 11 ) 2 (1) and the Ni-free salt (HNMe 3 )(C 2 B 9 H 12 ) (L1). The XAS spectrum for 1 reveals a pre-edge feature indicative of covalent Ni–B bonding, which is corroborated by time-dependent density functional theory (TDDFT) calculations and comparative analysis to L1 and inner-shell electron energy loss spectroscopy (ISEELS) collected on the same Ni complex.

Boron↗

DOE OSTI2022

Atomically Dispersed CuN x Sites from Thermal Activation of Boron Imidazolate Cages for Electrocatalytic Methane Generation

Atomically dispersed metal sites (ADMSs) have been recognized as promising candidates for electrochemical conversion. Among a diverse range of molecular precursors for ADMS synthesis, framework materials are particularly interesting due to their high degree of tunability and control over the primary coordination sphere of the metal ions. In this work, we demonstrate that a copper boron imidazolate cage, BIF-29(Cu), is a convenient precursor for a competent catalyst with isolated Cu sites coordinated by N donors for carbon dioxide electroreduction (CO 2 RR). Although BIF-29(Cu) exhibited moderate methane selectivity over hydrogen evolution reaction (HER), the methane selectivity is significantly enhanced by 2 times (55% CH 4 at –1.25 V vs RHE) after mild thermal activation. Extensive characterization methods indicate the transformation of crystalline BIF-29(Cu) into an amorphous carbonaceous material comprising isolated CuN x sites. Moreover, in situ X-ray absorbance spectroscopy indicates stable CuN x sites that are reduced during CO 2 RR. This work encourages the discovery of single-site electrocatalytic systems through a rational selection of molecular precursor and calcination parameters for promoting product selectivity.

10 SYNTHETIC FUELS↗

DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗

DOE OSTI2020

Macroscale and Nanoscale Photoelectrochemical Behavior of p-Type Si(111) Covered by a Single Layer of Graphene or Hexagonal Boron Nitride

Two-dimensional (2D) materials may enable a general approach to the introduction of a dipole at a semiconductor surface as well as control over other properties of the double layer at a semiconductor/liquid interface. Vastly different properties can be found in the 2D materials currently studied due in part to the range of the distribution of density-of-states. In this work, the open-circuit voltage (V oc ) of p-Si–H, p-Si/Gr (graphene), and p-Si/h-BN (hexagonal boron nitride) in contact with a series of one-electron outer-sphere redox couples was investigated by macroscale measurements as well as by scanning electrochemical cell microscopy (SECCM). The band gaps of Gr and h-BN (0–5.97 eV) encompass the wide range of band gaps for 2D materials, so these interfaces (p-Si/Gr and p-Si/h-BN) serve as useful references to understand the behavior of 2D materials more generally. The value of Voc shifted with respect to the effective potential of the contacting solution, with slopes (ΔV oc /ΔE Eff ) of -0.27 and -0.38 for p-Si/Gr and p-Si/h-BN, respectively, indicating that band bending at the p-Si/h-BN and p-Si/Gr interfaces responds at least partially to changes in the electrochemical potential of the contacting liquid electrolyte. Additionally, SECCM is shown to be an effective method to interrogate the nanoscale photoelectrochemical behavior of an interface, showing little spatial variance over scales exceeding the grain size of the CVD-grown 2D materials in this work. The measurements demonstrated that the polycrystalline nature of the 2D materials had little effect on the results and confirmed that the macroscale measurements reflected the junction behavior at the nanoscale.

2D material↗

DOE OSTI2025

Chemical Vapor Deposition-Grown Hexagonal Boron Nitride and Graphene for Tandem Dielectric Capacitive Polymer Devices

To address the low energy density of polymeric capacitors, this work explores how tandem combinations of antagonistic properties can enhance energy storage. We introduce multilayer architecture integrating chemical vapor deposition (CVD)-grown ≈2 nm hexagonal boron nitride (hBN) and graphene with ferroelectric polyvinylidene fluoride (PVDF) and linear polyetherimide (PEI) layers to suppress leakage paths, reduce loss, and promote Maxwell–Wagner–Sillars polarization. Raman spectroscopy, X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and plasma focused ion beam (PFIB) analyses confirm robust material integration. In conclusion, for the tandem device, E BD ≈600 V/μm, while individual layers show lower values (PVDF|Graphene (Gr)|PVDF ≈ 50 V/μm and PEI|hBN|PEI ≈ 275 V/μm), yielding an overall ≈6000% enhancement and demonstrating the effectiveness of the 2D multilayer design.

Chemical vapor deposition (CVD)↗

DOE OSTI2017

Structure-Based Analysis of Boronic Acids as Inhibitors of Acinetobacter -Derived Cephalosporinase-7, a Unique Class C β-Lactamase

Acinetobacter baumannii is a multidrug resistant pathogen that infects more than 12 000 patients each year in the US. Much of the resistance to β-lactam antibiotics in Acinetobacter spp. is mediated by class C β-lactamases known as Acinetobacter-derived cephalosporinases (ADCs). ADCs are unaffected by clinically used β-lactam-based β-lactamase inhibitors. In this study, five boronic acid transition state analog inhibitors (BATSIs) were evaluated for inhibition of the class C cephalosporinase ADC-7. Our goal was to explore the properties of BATSIs designed to probe the R1 binding site. K i values ranged from low micromolar to subnanomolar, and circular dichroism (CD) demonstrated that each inhibitor stabilizes the β-lactamase–inhibitor complexes. Additionally, X-ray crystal structures of ADC-7 in complex with five inhibitors were determined (resolutions from 1.80 to 2.09 Å). In the ADC-7/CR192 complex, the BATSI with the lowest K i (0.45 nM) and greatest ΔT m (+9 °C), a trifluoromethyl substituent, interacts with Arg340. Arg340 is unique to ADCs and may play an important role in the inhibition of ADC-7. Here, the ADC-7/BATSI complexes determined in this study shed light into the unique recognition sites in ADC enzymes and also offer insight into further structure-based optimization of these inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Volatile and Nonvolatile Resistive Switching Coexistence in Conductive Point Hexagonal Boron Nitride Monolayer

Recently, we demonstrated the nonvolatile resistive switching effects of metal–insulator–metal (MIM) atomristor structures based on two-dimensional (2D) monolayers. However, there are many remaining combinations between 2D monolayers and metal electrodes; hence, there is a need to further explore 2D resistance switching devices from material selections to future perspectives. This study investigated the volatile and nonvolatile switching coexistence of monolayer hexagonal boron nitride (h-BN) atomristors using top and bottom silver (Ag) metal electrodes. Utilizing an h-BN monolayer and Ag electrodes, we found that the transition between volatile and nonvolatile switching is attributed to the thickness/stiffness of chain-like conductive bridges between h-BN and Ag surfaces based on the current compliance and atomristor area. Computations indicate a “weak” bridge is responsible for volatile switching, while a “strong” bridge is formed for nonvolatile switching. Further, the current compliance determines the number of Ag atoms that undergo dissociation at the electrode, while the atomristor area determines the degree of electric field localization that forms more stable conductive bridges. The findings of this study suggest that the h-BN atomristor using Ag electrodes shows promise as a potential solution to integrate both volatile neurons and nonvolatile synapses in a single neuromorphic crossbar array structure through electrical and dimensional designs.

2D material↗

DOE OSTI2020

A Super-Oxidized Radical Cationic Icosahedral Boron Cluster

While the icosahedral closo-[B 12 H 12 ] 2– cluster does not display reversible electrochemical behavior, perfunctionalization of this species via substitution of all 12 B–H vertices with alkoxy or benzyloxy (OR) substituents engenders reversible redox chemistry, providing access to clusters in the dianionic, monoanionic, and neutral forms. In this work, we evaluated the electrochemical behavior of the electron-rich B 12 (O-3-methylbutyl) 12 (1) cluster and discovered that a new reversible redox event that gives rise to a fourth electronic state is accessible through one-electron oxidation of the neutral species. Chemical oxidation of 1 with [N(2,4-Br 2 C 6 H 3 ) 3 ] •+ afforded the isolable [1] •+ cluster, which is the first example of an open-shell cationic B 12 cluster in which the unpaired electron is proposed to be delocalized throughout the boron cluster core. The oxidation of 1 is also chemically reversible, where treatment of [1] •+ with ferrocene resulted in its reduction back to 1. The identity of [1] •+ is supported by EPR, UV–vis, multinuclear NMR ( 1 H, 11 B), and X-ray photoelectron spectroscopic characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Novel Electronic and Magnetic Properties of Graphene Nanoflakes in a Boron Nitride Layer

Novel electronic and magnetic properties of various-sized graphene nanoflakes (GNFs) embedded in a boron nitride (BN) layer are studied using ab initio methods. The feasibility of synthesizing hybrid GNF-BN structure, a desirable quantum dot structure, is explored. In this structure, photoexcited electrons and holes occupy the same spatial region - the GNF region - which offers an effective way to generate a GNF-based light-emitting device and adjust its emitted optical properties by controlling the size and array of GNF in the BN layer. Based on the important magnetism properties of embedded GNF, we propose a specific configuration to obtain a large spin. Together with the high stability of spin alignment, the proposed configuration can be exploited for spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2012

Structure and Electronic Properties of Edge-Functionalized Armchair Boron Nitride Nanoribbons

We report a quantum mechanical description based on the density functional theory of the structures and electronic properties of armchair boron nitride nanoribbons (BNNRs) edge-terminated with O atoms and OH groups. The O edge termination was found to give a peroxide-like structure that is nonmagnetic and semiconducting with a bandgap of Eg= 2.8 eV. The O-terminated BNNR ribbon was stabilized bythe reduction of the peroxide groups with H atoms leading to a polyol-like structure. The two chains of hydrogen bonds created along the edges lead to alternating 5- and 7-membered rings and cause the ribbon to become nonplanar with rippled edges. Three configurations of different ripple periods and amplitudes were found with energy differences up to 2 eV per unit cell but with virtually the same bandgap of Eg = 4.2 eV. The hydrogen bond mediated ripples are characterized through the lone pair orbitals showing a local separation and a pair of rabbit-ears on the acceptor O atoms in 5- and 7-membered rings respectively dictated by the hydrogen bond lengths. Energy bands and total and projected density of states are discussed for both functionalizations to show their effects on altering the electronic properties of armchair BNNRs.

08 HYDROGEN↗

DOE OSTI2015

High-Speed Electro-Optic Modulator Integrated with Graphene-Boron Nitride Heterostructure and Photonic Crystal Nanocavity

Nanoscale and power-efficient electro-optic (EO) modulators are essential components for optical interconnects that are beginning to replace electrical wiring for intra- and interchip communications. Silicon-based EO modulators show sufficient figures of merits regarding device footprint, speed, power consumption, and modulation depth. However, the weak electro-optic effect of silicon still sets a technical bottleneck for these devices, motivating the development of modulators based on new materials. Graphene, a two-dimensional carbon allotrope, has emerged as an alternative active material for optoelectronic applications owing to its exceptional optical and electronic properties. We demonstrate a high-speed graphene electro-optic modulator based on a graphene-boron nitride (BN) heterostructure integrated with a silicon photonic crystal nanocavity. Strongly enhanced light-matter interaction of graphene in a submicron cavity enables efficient electrical tuning of the cavity reflection. We observe a modulation depth of 3.2 dB and a cutoff frequency of 1.2 GHz.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Hexagonal boron nitride nanomechanical resonators with spatially visualized motion

Atomic layers of hexagonal boron nitride (h-BN) crystal are excellent candidates for structural materials as enabling ultrathin, two-dimensional (2D) nanoelectromechanical systems (NEMS) due to the outstanding mechanical properties and very wide bandgap (5.9 eV) of h-BN. In this work, we report the experimental demonstration of h-BN 2D nanomechanical resonators vibrating at high and very high frequencies (from ~ 5 to ~ 70 MHz), and investigations of the elastic properties of h-BN by measuring the multimode resonant behavior of these devices. First, we demonstrate a dry-transferred doubly clamped h-BN membrane with ~ 6.7 nm thickness, the thinnest h-BN resonator known to date. In addition, we fabricate circular drumhead h-BN resonators with thicknesses ranging from ~ 9 to 292 nm, from which we measure up to eight resonance modes in the range of ~ 18 to 35 MHz. Combining measurements and modeling of the rich multimode resonances, we resolve h-BN’s elastic behavior, including the transition from membrane to disk regime, with built-in tension ranging from 0.02 to 2 N m -1 . The Young’s modulus of h-BN is determined to be EY≈392 GPa from the measured resonances. The ultrasensitive measurements further reveal subtle structural characteristics and mechanical properties of the suspended h-BN diaphragms, including anisotropic built-in tension and bulging, thus suggesting guidelines on how these effects can be exploited for engineering multimode resonant functions in 2D NEMS transducers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Synthesis, structures and catalytic activity of some BINOL based boronates and boronium salts

The BINOL supported chiral boronate ester [C 10 H 12 O 2 BC 6 F5(THF)] [(R)-1], [C 10 H 12 O 2 BC 6 F 5 (O=PEt 3 )] [(R)-3] and [C 10 H 12 O 2 BC 6 F 5 ] 2 [(R,R)-2] as well as the chiral boronium salts [C 10 H 12 O 2 B(O=PEt 3 ) 2 ] + [B(O 2 C 10 H 12 ) 2 ] - , [(R)-6] and [C 10 H 12 O 2 B(O=SMe 2 ) 2 ] + [B(O 2 C 10 H 12 ) 2 ] [(R)-7] have been synthesized, characterized by NMR spectroscopy, and the solid state structures of [(R)-1], [(R,R)-2] and [(R)-3] determined. Chiral ester [(R)-1] was found to be a potent Lewis acid, similar to B(C 6 F 5 ) 3 , and capable of rapidly catalyzing the annulation of (R)-, (S)- and rac-styrene oxide with nitrone PhCH=N(O)Me to trans-2-methyl-3,6-diphenyl-1,4,2-dioxazine (trans-11) with high regio- and diastereoslectivities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Heavy boron doping effects on biaxially tensile strained germanium (>1.5%) investigated via structural characterization, effective lifetime assessment and atomistic modeling

Highly tensile strained germanium (ε-Ge) represents an essential material system for emerging electronic and photonics applications. Moreover, adjusting the doping levels to moderate or high concentrations can effectively tailor the properties of ε-Ge for specific applications. This article combines experimental characterization with a theoretical framework to examine the effects of heavy elemental boron (B) doping on pseudomorphic sub-50 nm ε-Ge. High resolution X-ray diffractometry is used to validate tensile strain levels of 1.53% and 1.68% in Ge epilayers, surpassing the indirect-to-direct band gap crossover point at ∼1.5% biaxial tensile strain. Cross-sectional transmission electron microscopy revealed visual evidence of stacking faults and surface roughening in 1.68% ε-Ge, although a coherent and abrupt Ge/III–V heterointerface is observed, devoid of interfacial misfit dislocations. Effective lifetime measurements demonstrated approximately twofold enhancement in 1.53% B-doped ε-Ge (N B ∼7 × 10 19 cm −3 ) compared to its unstrained B-doped counterpart, while no such improvement was observed in 1.68% B-doped ε-Ge. This lack of enhancement is attributed to the presence of stacking faults and surface roughness within the ε-Ge epilayer. Through density functional theory calculations, we independently demonstrate that substitutional B atoms induce local deformation of Ge–Ge bonds in both unstrained Ge and ε-Ge epilayers, resulting in an additive tensile strain. This phenomenon could potentially lead to dynamic reduction and overcoming of the critical layer thickness for the system, facilitating the nucleation and subsequent glide of 90° leading Shockley partial dislocations, thereby generating stacking faults. In essence, these findings establish an upper limit on the B-doping concentration that can be achieved in highly ε-Ge epilayers, and collectively, offer valuable insights into the significance of heavy doping in Ge-based heterostructures. As such, this study delineates a fundamental constraint for integrating heavily doped ε-Ge in high-performance optoelectronic systems, necessitating precise strain-doping co-optimization to avoid performance degradation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2010

Experimental and Simulated Characterization of a Beam Shaping Assembly for Accelerator- Based Boron Neutron Capture Therapy (AB-BNCT)

In the frame of the construction of a Tandem Electrostatic Quadrupole Accelerator facility devoted to the Accelerator-Based Boron Neutron Capture Therapy, a Beam Shaping Assembly has been characterized by means of Monte-Carlo simulations and measurements. The neutrons were generated via the {sup 7}Li(p, n){sup 7}Be reaction by irradiating a thick LiF target with a 2.3 MeV proton beam delivered by the TANDAR accelerator at CNEA. The emerging neutron flux was measured by means of activation foils while the beam quality and directionality was evaluated by means of Monte Carlo simulations. The parameters show compliance with those suggested by IAEA. Finally, an improvement adding a beam collimator has been evaluated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2010

Treatment Planning for Accelerator-Based Boron Neutron Capture Therapy

Glioblastoma multiforme and metastatic melanoma are frequent brain tumors in adults and presently still incurable diseases. Boron Neutron Capture Therapy (BNCT) is a promising alternative for this kind of pathologies. Accelerators have been proposed for BNCT as a way to circumvent the problem of siting reactors in hospitals and for their relative simplicity and lower cost among other advantages. Considerable effort is going into the development of accelerator-based BNCT neutron sources in Argentina. Epithermal neutron beams will be produced through appropriate proton-induced nuclear reactions and optimized beam shaping assemblies. Using these sources, computational dose distributions were evaluated in a real patient with diagnosed glioblastoma treated with BNCT. The simulated irradiation was delivered in order to optimize dose to the tumors within the normal tissue constraints. Using Monte Carlo radiation transport calculations, dose distributions were generated for brain, skin and tumor. Also, the dosimetry was studied by computing cumulative dose-volume histograms for volumes of interest. The results suggest acceptable skin average dose and a significant dose delivered to tumor with low average whole brain dose for irradiation times less than 60 minutes, indicating a good performance of an accelerator-based BNCT treatment.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2011

Integration of High Dose Boron Implants--Modification of Device Parametrics through Implant Temperature Control

In the present study, we have extended a previously reported 250 nm logic p-S/D implant (7 keV B 4.5x10{sup 15} cm{sup -2}) process matching exercise [5] to include wafer temperature, and demonstrate that matching can be obtained by increasing the temperature of the wafer during implant. We found that the high dose rate delivered by the single wafer implanter caused the formation of a clear amorphous layer, which upon subsequent annealing altered the diffusion, activation, and clustering properties of the boron. Furthermore, increasing the temperature of the wafer during the implant was sufficient to suppress amorphization, allowing profiles and device parameters to become matched. Figure 5 shows a representative set of curves indicating the cluster phenomena observed for the lower temperature, high flux single wafer implanter, and the influence of wafer temperature on the profiles. The results indicate the strong primary effect of dose rate in determining final electrical properties of devices, and successful implementation of damage engineering using wafer temperature control.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

All-boron analogues of aromatic hydrocarbons: B{sub 17}{sup -} and B{sub 18}{sup -}

We have investigated the structural and electronic properties of the B{sub 17}{sup -} and B{sub 18}{sup -} clusters using photoelectron spectroscopy (PES) and ab initio calculations. The adiabatic electron detachment energies of B{sub 17}{sup -} and B{sub 18}{sup -} are measured to be 4.23 {+-} 0.02 and 3.53 {+-} 0.05 eV, respectively. Calculated electron detachment energies are compared with experimental data, confirming the presence of one planar C{sub 2v} ({sup 1}A{sub 1}) isomer for B{sub 17}{sup -} and two nearly isoenergetic quasi-planar C{sub 3v} ({sup 2}A{sub 1}) and C{sub s} ({sup 2}A{sup '}) isomers for B{sub 18}{sup -}. The stability and planarity/quasi-planarity of B{sub 17}{sup -} and B{sub 18}{sup -} are ascribed to {sigma}- and {pi}-aromaticity. Chemical bonding analyses reveal that the nature of {pi}-bonding in B{sub 17}{sup -} and B{sub 18}{sup -} is similar to that in the recently elucidated B{sub 16}{sup 2-} and B{sub 19}{sup -} clusters, respectively. The planar B{sub 17}{sup -} cluster can be considered as an all-boron analogue of naphthalene, whereas the {pi}-bonding in the quasi-planar B{sub 18}{sup -} is reminiscent of that in coronene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗