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Yumatov, V. D.; Il’inchik, E. A.; Mazalov, L. N.; Volkov, O. V.; Волков, В. В.

doi:10.1023/a:1010515402114

Cited by 8 publications

(10 citation statements)

References 19 publications

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“…To our knowledge, the SiH 4 - n X n −BH 3 complexes, though simple and important, have not been subjected to any theoretical or experimental investigations. , The results and discussions about the SiH 4 - n X n −BH 3 complexes obtained in this work are, therefore, intentionally compared with the more familiar borane adducts B 2 H 6 , − B 2 H 7 - , − and NH 3 −BH 3 , − in a sense that the hydrogen-bridged conformers are analogues of B 2 H 6 or B 2 H 7 - with one BH 3 or BH 4 - replaced by a SiH 4 - n X n , whereas the halogen-bridged conformers are analogues of the NH 3 −BH 3 with the electron donor NH 3 replaced by a SiH 4 - n X n . Such comparisons are also motivated by the desire to understand the possible gas-phase reactions between SiH 4 - n X n and B 2 H 6 as they are both involved in the initial stage of CVD processes.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Wang

2002

J. Phys. Chem. A

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Theoretically, silane and its derivatives (SiH4 - n X n , n = 0−3, X = F and Cl) are found to form hydrogen-bridged complex with borane (BH3) at gas phase. High level ab initio calculations at the MP2/aug-cc-pVTZ level show that the interaction energies (D e) between SiH4 - n X n and BH3 are −6.43 ∼ −12.06 kcal/mol corrected by zero-point energy and the basis set superposition error, whereas without the corrections, the D e values are −14.73 ∼ −21.65 kcal/mol. The SiH4 - n X n −BH3 complexes can be regarded as analogues of B2H6 with one monomer BH3 replaced by SiH4 - n X n although only one bridged bond Si−H−B is definitely located via topological analyses of the electron density. Upon bonding, boron becomes four coordinated by receiving a hydrogen atom from SiH4 - n X n . In contrast to the compact hydrogen-bridged complexes, the electron donor−acceptor conformers with a bridged halogen atom are only loosely bound (D e < 2 kcal/mol). The results indicate that BH3 is a better hydrogen attractor in these interactions. The predicted SiH4 - n X n −BH3 complexation and hydrogen transfer from SiH4 - n Xn to BH3 may help to understand the initial stage reactions in producing boron doped silicon films by chemical vapor deposition.

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Section: Resultsmentioning

confidence: 99%

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Wang

2002

J. Phys. Chem. A

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“…Boron's propensity for forming strong, directional, and often exotic chemical bonds is responsible for the great range of interesting examples of and predictions for nanoscale boron-based materials. This includes nanotubes, − nanowires, two-dimensional sheets, , clusters of various distinctive symmetries, ,− and the classic case of polyhedral boranes. , The issues of aromaticity and delocalization of the bonding state have been key to rationalizing the formation and properties of these substances, and as such this has been a fertile field for the application of a wide range of theoretical approaches. ,,,,− …”

Section: Introductionmentioning

confidence: 99%

Local Electronic Structure of Dicarba-closo-dodecarboranes C₂B₁₀H₁₂

et al. 2007

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We report nonresonant inelastic X-ray scattering (NRIXS) measurement of core-shell excitations from both B 1s and C 1s initial states in all three isomers of the dicarba-closo-dodecarboranes C2B10H12. First, these data yield an experimental determination of the angular-momentum-projected final local density of states (l-DOS). We find low-energy resonances with distinctive local s- or p-type character, providing a more complete experimental characterization of bond hybridization than is available from dipole-transition limited techniques, such as X-ray absorption spectroscopies. This analysis is supported by independent density functional theory and real-space full multiple scattering calculation of the l-DOS which yield a clear distinction between tangential and radial contributions. Second, we investigate the isomer sensitivity of the NRIXS signal and compare and contrast these results with prior electron energy loss spectroscopy measurements. This work establishes NRIXS as a valuable tool for borane chemistry, not only for the unique spectroscopic capabilities of the technique but also through its compatibility with future studies in solution or in high-pressure environments. In addition, this work also establishes the real-space full multiple scattering approach as a useful alternative to traditional approaches for excited states calculations of aromatic polyhedral boranes and related systems.

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“…[ 54–57 ] The B K‐edge spectra of pristine LiBH 4 show three characteristic features (Figure 3c, black line) as follows: An edge peak is observed at 191.5 eV, which is associated with the transition of a B 1s electron from the tetrahedral [BH 4 ] − anion to an unoccupied boron antibonding 2a 1 orbital ( Figure 4 a). [ 58 ] A small peak can be observed at 193.8 eV, which is attributed to the transition of B 1s electrons to unoccupied a″ orbitals in planar system [ 58–62 ] (Figure 4b), such as BF 3 , BH 3 , or trigonal B─O from LiBO 2 or B 2 O 3 impurities commonly found in commercially available LiBH 4 . The broadband between 195 and 205 eV is related to the transition of a B 1s electron to an unoccupied 2t 2 orbital of tetrahedral boron. [ 58–61 ] Note that this broadband sometimes contributes to trigonal boron, as it also exhibits a transition to unoccupied orbitals (generally e′) in this region.…”

Section: Resultsmentioning

confidence: 99%

Deciphering the Origin of Interface‐Induced High Li and Na Ion Conductivity in Nanocomposite Solid Electrolytes Using X‐Ray Raman Spectroscopy

de Kort,

Lazemi,

Longo

et al. 2024

Advanced Energy Materials

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Solid‐state electrolytes (SSEs) with high ionic conductivities are crucial for safer and high‐capacity batteries. Interface effects in nanocomposites of SSEs and insulators can lead to profound increases in conductivity. Understanding the composition of the interface is crucial for tuning the conductivity of composite solid electrolytes. Herein, X‐ray Raman Scattering (XRS) spectroscopy is used for the first time to unravel the nature of the interface effects responsible for conductivity enhancements in nanocomposites of complex hydride‐based electrolytes (LiBH4, NaBH4, and NaNH2) and oxides. XRS probe of the Li, Na, and B local environments reveals that the interface consists of highly distorted/defected and structurally distinct phase(s) compared to the original compounds. Interestingly, nanocomposites with higher concentrations of the interface compounds exhibit higher conductivities. Clear differences are observed in the interface composition of SiO2‐ and Al2O3‐based nanocomposites, attributed to differences in the reactivity of their surface groups. These results demonstrate that interfacial reactions play a dominant role in conductivity enhancement in composite solid electrolytes. This work showcases the potential of XRS in investigating interface interactions, providing valuable insights into the often complex ion conductor/insulator interfaces, especially for systems containing light elements such as Li, B, and Na present in most SSEs and batteries.

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Cited by 8 publications

References 19 publications

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Local Electronic Structure of Dicarba-closo-dodecarboranes C₂B₁₀H₁₂

Deciphering the Origin of Interface‐Induced High Li and Na Ion Conductivity in Nanocomposite Solid Electrolytes Using X‐Ray Raman Spectroscopy

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Untitled

Cited by 8 publications

References 19 publications

Ab Initio and Topological Study of Interactions between SiH4-nXn(n= 0−3, X = F and Cl) and BH3

Ab Initio and Topological Study of Interactions between SiH4-nXn(n= 0−3, X = F and Cl) and BH3

Local Electronic Structure of Dicarba-closo-dodecarboranes C2B10H12

Deciphering the Origin of Interface‐Induced High Li and Na Ion Conductivity in Nanocomposite Solid Electrolytes Using X‐Ray Raman Spectroscopy

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Product

Resources

About

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Ab Initio and Topological Study of Interactions between SiH₄_-_nX_n(n= 0−3, X = F and Cl) and BH₃

Local Electronic Structure of Dicarba-closo-dodecarboranes C₂B₁₀H₁₂