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.
Experimental C1s core-electron binding energy (CEBE) of hydrocarbons, alcohols or organic acids, which contain C n H 2n+1 -functional group, on MgO is determined as 286.5 eV. The value is larger than 285.0 eV as the standard value relative to the C1s CEBE of polyethylene. We discuss the physisorption type of CH 4 on the MgO clusters from theoretical viewpoints of both ab initio molecular orbital (MO) and density-functional theory (DFT) calculations. We try to indicate whether the organic molecules physisorb on MgO, or not, using accurate computational results of CEBE by the DFT calculation.
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