Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations

Otsuka, Takao; Chong, Delano P.; Maki, Jun; Kawabe, Hiroyuki; Endo, Kazunaka

doi:10.1016/s0009-2614(01)01479-8

Cited by 9 publications

(11 citation statements)

References 28 publications

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“…Then, we performed the VIP calculations of the model dimers using rGDI method to obtain more accurate theoretical valence XPS of the four polymers (PE, PP, PVME, and PVMK). The calculated spectra in Figure 1a-d show fairly good accordance with the experimental results 35 of PE, PP, PVME, and PVMK polymers.…”

Section: Xps Of Pe Pp Pvme and Pvmk Polymerssupporting

confidence: 82%

“…We also clarified it in Figure 2b from the detailed simulation by the more accurate DFT calculation using the combination of E-KS and LCAO-MO scheme method. 35 The simulated Auger electron spectrum in Figure 2a shows slightly broader than that by the more accurate DFT calculation, because the energy levels with the present method tend to underestimate in comparison of Auger electron spectrum with the E-KS method.…”

Section: Aes Of Pe Pp Pvme and Pvmk Polymersmentioning

confidence: 75%

“…Simulated KVV Auger electron spectra of PE with the experimental spectra, (a) PE; (b) simulation by the more accurate DFT calculation using the combination of E-KS and LCAO-MO scheme method. 35 tions in Figure 3a. In Figure 3b, we also showed each contribution of transitions for functional groups (CH-, CH 2 -, and CH 3 -).…”

Section: Aes Of Pe Pp Pvme and Pvmk Polymersmentioning

confidence: 98%

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Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

et al. 2001

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We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition-state concept. Simulated AES and X-ray photoelectron spectra (XPS) of four polymers [(CH2CH2)n (PE), (CH2CH(CH3))n (PP), (CH2CH(OCH3))n (PVME), and (CH2CH(COCH3))n (PVMK)] by DFT calculations using model dimers are in a good accordance with the experimental ones. The experimental AES of the polymers can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV and O KVV spectra, and in individual contributions of the functional groups from the theoretical analysis.

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Section: Xps Of Pe Pp Pvme and Pvmk Polymerssupporting

confidence: 82%

Section: Aes Of Pe Pp Pvme and Pvmk Polymersmentioning

confidence: 75%

Section: Aes Of Pe Pp Pvme and Pvmk Polymersmentioning

confidence: 98%

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Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

et al. 2001

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“…Here, the aim is to compare the results by these two different theoretical methods. DFT methods have been widely applied to estimate SCH energy level for various systems [19,20]. Although we believe that CASSCF is one of the best methods to study DCH states, it is practically impossible to extend such consuming calculations to larger systems.…”

Section: Introductionmentioning

confidence: 99%

Theoretical spectroscopy on K–2, K–1L–1, and L–2 double core hole states of SiX4 (X=H, F, Cl, and CH3) molecules

et al. 2011

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“…In the case of VIP in valence region, the diffuse ionization (DI) model has been used. 9,10 In our recent work, 20 we have calculated the theoretical analysis of valence XPS by using the restricted generalized diffuse ionization (rGDI) model, 17 where the 2/3 of an electron is removed evenly from all and valence KS orbitals. In the present study, we also use on the restricted and unrestricted GDI model to calculate the 2p CEBE of third periodic element because these 2p-core orbitals are often degenerated or very close levels.…”

Section: Computation Of Cebes and Vipsmentioning

confidence: 99%

Electron Binding Energies of Si 2p and S 2p for Si- and S-containing Substances by DFT Calculations Using the Model Molecules

Motozaki

Otsuka

Endo

et al. 2004

Polym J

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ABSTRACT:Si 2p and S 2p core-electron binding energies (CEBE)s of Si-and S-containing molecules were calculated by deMon DFT program using Slater's transition-state (TS) concept. In the previous works, we could not obtain the calculated values to the experimental ones of third periodic 2p CEBEs for the molecules within the range of averaged absolute deviation (AAD) of 1.0 eV, although the values were calculated by the unrestricted generalized transition-state (uGTS) method. Here, we were able to get the reasonable Si 2p and S 2p CEBEs of 11, and 12 gas molecules in the AAD of 0.37 and 0.46 eV, respectively from the CEBE calculations by the unrestricted generalized diffuse ionization (uGDI) method with a modification of screening constants for third periodic elements of the 2p core-hole. Furthermore, we estimated WD (work function and the other energies) values of seven Si-and S-containing polymers] from the differences between calculated CEBE values for the model molecules and experimental ones on the solid polymers. [DOI 10.1295/polymj.36.600] KEY WORDS Core-electron Binding Energy / X-Ray Photoelectron Spectra / DFT Calculations / Silicon-and sulfur-based polymers are very widely used as active materials with many applications in the material science. The applications range over in plastic moldings, sheets, fibers, films, composites with inorganic materials, protective coatings, sealant and adhesives.

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Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations

Cited by 9 publications

References 28 publications

Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

Theoretical spectroscopy on K–2, K–1L–1, and L–2 double core hole states of SiX4 (X=H, F, Cl, and CH3) molecules

Electron Binding Energies of Si 2p and S 2p for Si- and S-containing Substances by DFT Calculations Using the Model Molecules

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