Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations

Endo, Kazunaka; Ida, Tetsuo; Shimada, Shizuo; Ortiz, J. V.; Deguchi, K.; Shimizu, Tadashi; Yamada, Kazuhiko

doi:10.1016/j.molstruc.2012.05.051

Cited by 8 publications

(3 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The radiation energy of widespread sources (e.g., MgK α : 1253.6 eV, AlK α : 1486.6 eV) allow for structured spectra with a greater number of accessible IEs compared with ultraviolet sources. We note that valence region analyses based on deMon DFT and ADF calculations have become widespread, as reported in representative informative studies …”

Section: Introductionmentioning

confidence: 83%

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Osmushko

Vovna

Tikhonov

et al. 2015

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Using density functional theory (DFT) in conjunction with ultraviolet (UPS) and X‐ray photoelectron spectroscopy (XPS), we investigated a number of complexes and macromolecules. We have shown on a large set of UPS, XPS, and DFT data that the calculated Kohn–Sham energies of organic and metalorganic complexes can be used as approximate ionization energies (IEs). It is possible to evaluate IEs with an accuracy of 0.1 eV with the density functional approximation (DFA) defect approach. This method has been successfully tested on a large number of boron β‐diketonates and d‐metal chelate and sandwich complexes. We interpreted the bands in the valence region of the XP spectra of macromolecular organosilicon compounds in the solid state by taking into account the density of states and the ionization cross‐sections. According to DFT calculation results, the one‐electron states in the valence region of the model compounds correlate with the positions of the spectral band maxima. © 2015 Wiley Periodicals, Inc.

show abstract

Section: Introductionmentioning

confidence: 83%

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Osmushko

Vovna

Tikhonov

et al. 2015

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Chong et al , and Endo et al − later showed that the most accurate results are obtained with an occupation of 1/3 and calculations performed as unrestricted. This latter development is known as the unrestricted Generalized Transition State (uGTS) theory.…”

Section: Introductionmentioning

confidence: 98%

DFT Simulation of XPS Reveals Cu/Epoxy Polymer Interfacial Bonding

et al. 2019

View full text Add to dashboard Cite

Experiments and computations are performed to assess the interfacial bonding between Cu and a poly-epoxy surface relevant to many applications. The surface of the poly-epoxy is characterized by X-ray photoelectron spectroscopy (XPS) and atomic force microscopy before and after ultrahigh vacuum Cu deposition. Modifications of the XPS spectra are observed, suggesting a strong interaction between specific C and O atoms of the surface with Cu. Density functional theory (DFT) calculations are then performed to simulate XPS spectra and to better understand bonding. DFT computations are performed in the framework of the uGTS methodology, which takes initial and final state effects into account, and allows to calculate chemical shifts between the different C 1s and O 1s molecular orbitals with good accuracy, for the pristine surface. DFT calculations are then set to determine the preferential adsorption sites of Cu on different sites of the polymer surface. Finally, XPS simulation of the C 1s and O 1s spectra with Cu adsorbed at these sites matches very well with the experimental spectra, indicating that Cu atoms interact preferentially with hydroxyls to form Cu−O−C bonds, stabilized by a transfer of 0.5 electrons from Cu to O; hence, Cu is partially oxidized.

show abstract

“…It reflects that most of the carbon in nanofibers is saturated carbon, and the large amount of saturated carbon also means the nanofibers have a stable physical structure. What should be noticed is that the increasing of the peaks in SnSb/C/DLC precursor nanofibers at 30.5 ppm means sp 3 -hybridized DLC nanoparticles belong to the tetrahedral carbon and exhibit high hardness values [11]. More tetrahedral carbon also indicates that the generated DLC nanoparticles have a better electrochemical stability.…”

Section: Characterizations and Electrochemical Evaluationmentioning

confidence: 97%

Multidimensional jagged SnSb/C/DLC nanofibers fabricated by AP-PECVD method for Li-ion battery anode

Tang

Xin

2020

Nanotechnology

View full text Add to dashboard Cite

The atmospheric pressure plasma-enhanced chemical vapor deposition (AP-PECVD) method has been shown to have dramatic effects on the morphology and structure of nanomaterials. For the sake of solving the capacity decline caused by alloy expansion and improving the electrode performance of SnSb/C nanofiber anodes in Li-ion batteries, the self-designed AP-PECVD device was first used to deposit large numbers of diamond-like carbon (DLC) nanoparticles on nanofibers to construct a special 3D structure. Interestingly, after the AP-PECVD and carbonization treatment, we found that most DLC nanoparticles had a single crystal structure and nanofibers reacted with a high energy hydrogen plasma to generate a special jagged morphology. The special jagged grooves provided an excellent channel for the Li ions’ insertion/extraction, and the 3D structure provided a buffer space for the volume expansion of SnSb alloy during the electrochemical cycle. Compared with the SnSb/C nanofibers, SnSb/C/DLC nanofibers exhibited a much better electrochemical performance with a high reversible capacity of 583.54 mAh g−1 at the 100th cycle, and excellent rate capability. This paper proved that the AP-PECVD device can successfully deposit a DLC nanoparticle layer and the construction of nanofiber morphology was a valid method to improve the electrochemical properties of the nanofiber anode in Li-ion batteries.

show abstract

Valence XPS, IR, and C13 NMR spectral analysis of 6 polymers by quantum chemical calculations

Cited by 8 publications

References 33 publications

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

Application of DFT for the modeling of the valence region photoelectron spectra of boron and d‐element complexes and macromolecules

DFT Simulation of XPS Reveals Cu/Epoxy Polymer Interfacial Bonding

Multidimensional jagged SnSb/C/DLC nanofibers fabricated by AP-PECVD method for Li-ion battery anode

Contact Info

Product

Resources

About