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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.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Polar Intermetallics Pr 5 Co 2 Ge 3 and Pr 7 Co 2 Ge 4 With Planar Hydrocarbon-Like Metal Clusters

Planar hydrocarbon-like metal clusters may foster new insights linking organic molecules with conjugated π-π bonding interactions and inorganic structures in terms of their bonding characteristics. However, such clusters are uncommon in polar intermetallics. Herein, we report two polar intermetallic phases, Pr 5 Co 2 Ge 3 and Pr 7 Co 2 Ge 4 , both of which feature such planar metal clusters, viz., ethylene-like [Co 2 Ge 4 ] clusters plus the concatenated forms and polyacene-like [Co 2 Ge 2 ] n ribbons in Pr 5 Co 2 Ge 3 , and 1,2,4,5-tetramethylbenzene-like [Co4Ge6] cluster in Pr 7 Co 2 Ge 4 . Just as in the related planar organic structures, these metal-metalloid species are dominated by covalent bonding interactions. Both compounds magnetically order at low temperature with net ferromagnetic components: Pr 5 Co 2 Ge 3 via a series of transitions below 150 K; and Pr 7 Co 2 Ge 4 via a single ferromagnetic transition at 19 K. Spin-polarized electronic structure calculations for Pr 7 Co 2 Ge 4 reveal strong spin-orbit coupling within Pr and considerable magnetic contributions from Co atoms. This work suggests that similar structural chemistry can emerge for other rare earth-late transition metal-main group systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Three complexes of Cu(I) cluster with flexible and rigid ligands: Synthesis, characterization and photoluminescent properties

Three new Cu(I) cluster complexes, viz. [(Cu{sub 4}I{sub 4})(Cu{sub 2}I{sub 2})(dimb){sub 3}]{sub n} (1; dimb=1,4-diimidazol-1-ylbutane), [(Cu{sub 3}I{sub 2})(dimb)(dmtz)]{sub n} (2; dmtz=3,5-dimethyl-1,2,4-triazole), and [Cu{sub 6}(mbt){sub 6}] (3; mbt=2-mercaptobenzothiazole), have been solvothermally synthesized and structurally characterized. In 1, a Cu{sub 4}I{sub 4} cubane core as a 4-connecting node, connects the neighboring nodes either through single dimb or μ{sub 2}-[(Cu{sub 2}I{sub 2})(dimb){sub 2}] linkers, affording an undulated 2D (4,4) net. Parallel interpenetration occurs between the adjacent nets and thus the overall 2D→3D network is formed. Complex 2 is constructed by 2D (4,4) topological plane grid layers of AB stacking. The core, a distorted triangular bipyramidal Cu{sub 3}I{sub 2} cluster, is acted as a 4-connecting node and connected with dimb and μ{sub 3}-dmtz to form the layer. Complex 3 contains a (Cu{sub 6}S{sub 6}) core in discrete paddle-wheel molecule, which serves as a 4-connecting node to link equivalent ones via π···π interaction, forming 2D (4,4) layers. Solid-state luminescence properties and thermogravimetric analyses of 1, 2 and 3 were investigated. - Graphical abstract: Complexes based on Cu(I) clusters possess two-fold 2D→3D parallel interpenetrating (1), triple emissions (2) and near-infrared emission (3). - Highlights: • Complex 1 represents two-fold 2D→3D parallel interpenetrating framework. • Complex 2 shows triple emissions. • Complex 3 displays a quite intense near-infrared (NIR) emission. • These complexes have good thermal stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Levitating soliton of the Bose–Einstein condensate

We have proposed a mechanical model that corresponds to the Newton equation for describing the dynamics of an oscillon, viz., a soliton-like cluster of the Bose–Einstein condensate (with atomic attraction) placed above an oscillating atomic mirror in a uniform gravitational field. The model describes the stochastic Fermi acceleration and periodic, quasi-periodic, and chaotic motion of the oscillon center, as well as hysteresis phenomena in the case of a slow variation of mirror oscillation frequency, which are in good agreement with the results obtained using the Gross–Pitaevskii equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The many-body expansion for aqueous systems revisited: III. Hofmeister ion – water interactions

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing anions and cations at the two opposite ends of the Hofmeister series, viz. the kosmotropes Ca2+, SO42- and chaotropes NH4+ and ClO4- with 9 water molecules to quantify the how these ions in altering the interaction between the water molecules in their immediate surrounding. The current results are contrasted to the ones reported earlier for water clusters as well as for alkali metal and halide ion aqueous clusters of the same size, which lie in the middle of the Hofmeister series. Through this analysis, noteworthy differences between the MBE of kosmotropes and chaotropes were identified. The MBE of kosmotropes is dominated by ion-water interactions that extends beyond the 4-body term, the point at which the MBE of pure water converges. The percentage contribution of the 2- B to the total cluster binding energy is noticeably larger. The disruption due to the dominant ion results in weak, unfavorable water-water interactions. The MBE for chaotropes, on the other hand, was found to converge more quickly as it more closely resembles that of pure water clusters. Chaotropes exhibit weaker overall binding energies and ion-water interactions with more favorable water-water interactions, somewhat recovering the pattern of the 2-4 body terms exemplified by pure water clusters. More importantly, both kosmotropic and chaotropic ions exhibit an anticorrelation between the 2-B ion-water (I-W) and water-water (W-W) interactions as well as between the 3-B (I-W-W) and (I-W) interactions. The consideration of two different structural arrangements (ion inside and outside of a water cluster) suggests that fully solvated (ion inside) chaotropes disrupt the hydrogen bonding network in a similar manner as partially solvated (ion outside) kosmotropes and offer useful insights into the modeling requirements of bulk vs. an interface. Finally, the 2-B contribution to the total Basis Set Superposition Error (BSSE) correction for the kosmotropic and chaotropic ions follows the previously reported erf profile vs. intermolecular distance. When scaled for the corresponding dimer energies and distances, a single profile fits the current results together with all previously reported ones for the pure water and halide water clusters.

Herman, Kristina M.↗
DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Unsupervised learning from three-component accelerometer data to monitor the spatiotemporal evolution of meso-scale hydraulic fractures

Enhanced geothermal systems can provide a substantial share of the global energy demand. There exist several hurdles in the engineering implementations of such geothermal systems. One such hurdle is the accurate monitoring of the fracture networks created in subsurface through hydraulic stimulation of these systems. Micro seismicity associated with the stimulation is the primary means to locate the event hypocenters for estimating the stimulated rock volume. Existing methods for location the hypocenters are restricted to only the highest amplitude impulsive signals that are simultaneously detected on several sensors. Consequently, a large portion (usually ~99%) of the measurements are left unused. In this paper, an unsupervised manifold-approximation followed by clustering of 3-component accelerometer data is used to analyze the seismicity recorded on a monitoring well. With this method, a larger portion of the measured signal is used for the monitoring of the hydraulic fracture network. We analyze the EGS Collab experiment 1 microseismic data, recorded at the Sanford Underground Research Facility, South Dakota. Using the data from a single three-component accelerometer, the polarization features viz. Azimuth, incidence, rectilinearity, and planarity are used as inputs for the unsupervised manifold approximation followed by clustering. Our study shows that density-based clusters in the projected 3D space correspond to distinct types of hydraulically fractured zones around the injection point. Finally, we show that the temporal evolution of these clusters can be used to track fracture creation and propagation.

58 GEOSCIENCES↗
DOE OSTI2020

Defining the Environmental Adaptations of Genus Devosia: Insights into its Expansive Short Peptide Transport System and Positively Selected Genes

Devosia are well known for their dominance in soil habitats contaminated with various toxins and are best characterized for their bioremediation potential. In this study, we compared the genomes of 27 strains of Devosia with aim to understand their metabolic abilities. The analysis revealed their adaptive gene repertoire which was bared from 52% unique pan-gene content. A striking feature of all genomes was the abundance of oligo- and di-peptide permeases (oppABCDF and dppABCDF) with each genome harboring an average of 60.7±19.1 and 36.5±10.6 operon associated genes respectively. Apart from their primary role in nutrition, these permeases may help Devosia to sense environmental signals and in chemotaxis at stressed habitats. Through sequence similarity network analyses, we identified 29 Opp and 19 Dpp sequences that shared very little homology with any other sequence suggesting an expansive short peptidic transport system within Devosia. The substrate determining components of these permeases viz. OppA and DppA further displayed a large diversity that separated into 12 and 9 homologous clusters respectively in addition to large number of isolated nodes. We also dissected the genome scale positive evolution and found genes associated with growth (exopolyphosphatase, HesB_IscA_SufA family protein), detoxification (moeB, nifU-like domain protein, alpha/beta hydrolase), chemotaxis (cheB, luxR) and stress response (phoQ, uspA, luxR, sufE) were positively selected. The study highlights the genomic plasticity of the Devosia spp. for conferring adaptation, bioremediation and the potential to utilize a wide range of substrates. The widespread toxin-antitoxin loci and ‘open’ state of the pangenome provided evidence of plastic genomes and a much larger genetic repertoire of the genus which is yet uncovered.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculations of VDE with LSDA and PBE-GGA functionals leading to better agreement with the reference values calculated with coupled cluster singles and doubles with perturbative triples [CCSD(T)]. Accurate prediction of VDE as an absolute of the highest occupied molecular orbital (HOMO) is challenging for DFAs. Our results show that VDEs estimated from the negative of HOMO eigenvalues with the LSIC-LSDA and Perdew–Zunger SIC-PBE are within 11 meV of the reference CCSD(T) results. Here, the LSIC method performs consistently well for the VDE estimates, from both the total energy differences and the absolute HOMO eigenvalues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ligand Noninnocence in β-Diketiminate and β-Diketimine Copper Complexes

Metal–ligand cooperative systems have a long precedent in catalysis, with the classification depending on the site of substrate bond cleavage and formation and on redox state changes. Recently, our group reported the participation of a β-diketiminate ligand in chemical bonding to heterocumulenes such as CO 2 and CS 2 by tricopper complexes, leading to cooperative catalysis. Herein, we report the reactivity of these copper clusters, [Cu 3 EL] – (E = S, Se; L = tris(β-diketiminate) cyclophane ligand), toward other electrophiles, viz. alkyl halides and Brønsted acids. We identified a family of ligand-functionalized complexes, Cu 3 EL (R) (R = primary alkyls), and a series of disubstituted products, Cu 3 EL (R) 2 , through single-crystal X-ray diffraction, mass spectrometry, and infrared and UV–visible spectroscopy. Furthermore, as part of mechanistic studies on these alkylation reactions, we evaluated the acid–base reactivity of these complexes and the influence of the backbone substitution on the reduction potential. Implications of these findings for ligand noninnocence and the relevance of the metal core as a cofactor for the ligand’s reactivity are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Evaluation of kriging based surrogate models constructed from mesoscale computations of shock interaction with particles

Macro-scale computations of shocked particulate flows require closure laws that model the exchange of momentum/energy between the fluid and particle phases. Closure laws are constructed in this work in the form of surrogate models derived from highly resolved mesoscale computations of shock-particle interactions. The mesoscale computations are performed to calculate the drag force on a cluster of particles for different values of Mach Number and particle volume fraction. Two Kriging-based methods, viz. the Dynamic Kriging Method (DKG) and the Modified Bayesian Kriging Method (MBKG) are evaluated for their ability to construct surrogate models with sparse data; i.e. using the least number of mesoscale simulations. It is shown that if the input data is noise-free, the DKG method converges monotonically; convergence is less robust in the presence of noise. The MBKG method converges monotonically even with noisy input data and is therefore more suitable for surrogate model construction from numerical experiments. This work is the first step towards a full multiscale modeling of interaction of shocked particle laden flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Visualization of hydraulic fracture using physics-informed clustering to process ultrasonic shear waves

Ultrasonic transmission is sensitive to the spatial variation in mechanical properties of materials due to the presence of cracks/fractures. Wave propagation through fractured media introduces changes in the frequency content, travel time and transmission coefficient of the wave. A workflow based on physics-informed unsupervised learning is developed to process the transmitted ultrasonic-shear waveforms to non-invasively visualize the geomechanical alterations due to hydraulic fracturing. Novelty of the work involves the assignment of both statistically consistent and physically consistent clusters to the measurements of shear waveforms acquired across the one axial and two frontal planes. Physically consistent/relevant information is incorporated by considering the travel time of the peak of spectral energy and transmission coefficient of the transmitted waveform. The proposed workflow generates maps of geomechanical alterations across the frontal and axial planes of the sample. The outputs of the workflow are in good agreement with independent techniques viz. acoustic emission and X-ray computed tomography. Finally, the proposed workflow can be adapted for improved fracture characterization in the subsurface when processing sonic-logging, cross-wellbore seismic or surface seismic waveform data.

42 ENGINEERING↗
DOE OSTI2014

First principles DFT study of dye-sensitized CdS quantum dots

Dye-sensitized quantum dots (QDs) are considered promising candidates for dye-sensitized solar cells. In order to maximize their efficiency, detailed theoretical studies are important. Here, we report a first principles density functional theory (DFT) investigation of experimentally realized dye - sensitized QD / ligand systems, viz., Cd{sub 16}S{sub 16}, capped with acetate molecules and a coumarin dye. The hybrid B3LYP functional and a 6−311+G(d,p)/LANL2dz basis set are used to study the geometric, energetic and electronic properties of these clusters. There is significant structural rearrangement in all the clusters studied - on the surface for the bare QD, and in the positions of the acetate / dye ligands for the ligated QDs. The density of states (DOS) of the bare QD shows states in the band gap, which disappear on surface passivation with the acetate molecules. Interestingly, in the dye-sensitised QD, the HOMO is found to be localized mainly on the dye molecule, while the LUMO is on the QD, as required for photo-induced electron injection from the dye to the QD.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Cosmology with dropout selection: straw-man surveys & CMB lensing

In this study, we seek to prove the means, motive and opportunity of 2 ≤ z ≤ 5 dropout galaxies for large-scale structure. Together with low-z tracers, these samples would map practically every linear mode and facilitate a tomographic decomposition of the CMB lensing kernel over an unprecedented volume, thereby yielding a proxy for (the time evolution of) matter density fluctuations that provides compelling tests of horizon-scale General Relativity, neutrino masses and Inflation-- viz., curvature, running of the spectral index and a scale-dependent halo bias induced by (local) primordial non-Gaussianity. Focusing on color-color selection, we estimate the completeness, contamination, and spectroscopic survey speed of tailored Lyman-break galaxy (LBG) samples. We forecast the potential of CMB lensing cross-correlation, clustering redshifts and Redshift-Space Distortions (RSD) analyses. In particular, we estimate: the depth dependence of interlopers based on CFHTLS data and propagate this to biases in cosmology; new inferences of (non-linear) halo bias at these redshifts and depths using legacy data; detailed forecasts of LBG spectra as would be observed by DESI, PFS, and their successors. We further assess the relative competitiveness of potential spectroscopic facilities based on an intuitive figure-of-merit and define a modernisation of traditional selections to the photometric system of LSST where necessary. We confirm these science cases to be compelling for achievable facilities in the next decade by defining a LBG sample of increasing Lyman-alpha equivalent width with redshift, which delivers both percent-level RSD constraints on the growth rate at high- z and measurements of CMB lensing cross-correlation at z = 3 and 4 with a significance measured in the hundreds. Finally, we discuss the limitations and avenues for improvement beyond this initial exploration (abridged).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Molecular Dynamics Simulation Study of Uniaxial Ratcheting Behaviors for Ultrafine-Grained Nanocrystalline Nickel

In this paper, molecular dynamics (MD) simulation-based study of deformation behavior of ultrafine-grained nanocrystalline nickel under asymmetric cyclic loading having stress ratios (R) such as − 0.2, − 0.4 and − 0.6 for different temperatures, viz. 100, 300 and 500 K, has been performed using embedded atom method potential. The predicted ratcheting strain by MD simulation for nanocrystalline Ni varies from 15 to 30%. A significant increase in ratcheting strain has been observed with the increase in temperature. It has been observed that the number of vacancies increases, and the number of clusters decreases with the increase in temperature. Slight reduction in crystallinity is identified at the middle of the each loading cycle from the performed cluster analysis. Zigzag pattern of dislocation density has been observed and leads to the decrease in dislocation density with the increase in temperature. Stress ratio does not show any significant effect on the number of vacancies, clusters and dislocation density on structural evolution during the asymmetric cyclic loading. Slight change in the grain rotation has been observed with the increase in temperature, and there is almost no change in the final texture evolved. From the post-tensile tests, ultimate tensile strength that remains same may be due to constant average dislocation density.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Permanent draft genome of Thermithiobacillus tepidarius DSM 3134T, a moderately thermophilic, obligately chemolithoautotrophic member of the Acidithiobacillia

Abstract Thermithiobacillus tepidarius DSM 3134 T was originally isolated (1983) from the waters of a sulfidic spring entering the Roman Baths (Temple of Sulis-Minerva) at Bath, United Kingdom and is an obligate chemolithoautotroph growing at the expense of reduced sulfur species. This strain has a genome size of 2,958,498 bp. Here we report the genome sequence, annotation and characteristics. The genome comprises 2,902 protein coding and 66 RNA coding genes. Genes responsible for the transaldolase variant of the Calvin-Benson-Bassham cycle were identified along with a biosynthetic horseshoe in lieu of Krebs’ cycle sensu stricto . Terminal oxidases were identified, viz. cytochrome c oxidase ( cbb 3 , EC 1.9.3.1) and ubiquinol oxidase ( bd , EC 1.10.3.10). Metalloresistance genes involved in pathways of arsenic and cadmium resistance were found. Evidence of horizontal gene transfer accounting for 5.9 % of the protein-coding genes was found, including transfer from Thiobacillus spp. and Methylococcus capsulatus Bath, isolated from the same spring. A sox gene cluster was found, similar in structure to those from other Acidithiobacillia – by comparison with Thiobacillus thioparus and Paracoccus denitrificans , an additional gene between soxA and soxB was found, annotated as a DUF302-family protein of unknown function. As the Kelly-Friedrich pathway of thiosulfate oxidation (encoded by sox ) is not used in Thermithiobacillus spp., the role of the operon (if any) in this species remains unknown. We speculate that DUF302 and sox genes may have a role in periplasmic trithionate oxidation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-

We report a joint benchmark study on the electronic stability of closo-dodecaborate [B12H12]2- employing negative ion photoelectron spectroscopy and high level electronic structure methods. The photoelectron spectra of [B12H12]2-, measured at 266, 193 and 157 nm, yield the Adiabatic and Vertical Detachment Energies (ADE and VDE) of this dianion at 0.93 ± 0.05 eV and 1.15 ± 0.05 eV, respectively, along with a ~ 3 eV Repulsive Coulomb Barrier (RCB) against electron detachment. Theoretical calculations at various levels of electronic structure theory confirm the high stability of this dianion. The ADE and VDE values calculated at the CCSD(T)/aug-cc-PVQZ level are 0.92, and 1.16 eV, in excellent agreement with the experimental benchmark values. The comparison between the experimental and the theoretical values obtained at different levels of theory indicate that the PBE0 density functional represents a cost-effective method of sufficient accuracy to describe the molecular properties of this dianion and associated compounds. The theoretical RCB was modelled after the electrostatic potential (ESP) and point charge method (PCM) along three different detachment pathways, viz. along the B-H bond, perpendicular to a B-B bond, and normal to a B-B-B triangle. It was found that detachment of the electron along the B-H bond is preferred, as this pathway is associated with RCBs between 2.3 eV (PCM) and 3.3 eV (ESP), values that bracket the experimental estimate of ~ 3 eV.

Apra, Edoardo↗