@article {949,
	title = {Electron binding energies of Si 2p and S 2p for Si- and S-containing substances by DFT calculations using the model molecules},
	journal = {Polymer Journal},
	volume = {36},
	number = {8},
	year = {2004},
	note = {ISI Document Delivery No.: 860UCTimes Cited: 2Cited Reference Count: 39},
	pages = {600-606},
	type = {Article},
	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{\textquoteright}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 1.0eV, 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 [(Si(CH3)(2))(n) (PDMS), (Si(CH3)(2)O)(n), (PDMSO), (Si(C6H5)CH3)(n) (PMPS), (Si(C6H5)CH3O)(n) (PPMSO), ((CH2CH2)S)(n) (PETHS), ((CH2(CH2)(4)CH2)SO2). (PHMS), ((C6H4)S)(n) (PPS)] from the differences between calculated CEBE values for the model molecules and experimental ones on the solid polymers.},
	keywords = {APPROXIMATION, CALCULATIONS, CORE, core-electron binding energy, DENSITY-FUNCTIONAL THEORY, DFT, EMISSION-SPECTRA, ESCA, FILMS, FLUORESCENCE, ION IRRADIATION, POLYMER CONVERSION, X-ray photoelectron, X-ray photoelectron spectra},
	isbn = {0032-3896},
	url = {<Go to ISI>://000224367800004},
	author = {Motozaki, W. and Otsuka, T. and Endo, K. and Chong, D. P.}
}
@article {470,
	title = {Theoretical X-ray photoelectron and Auger electron spectra of polymers by density functional theory calculations using model dimers},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {619},
	year = {2002},
	note = {ISI Document Delivery No.: 624QZTimes Cited: 2Cited Reference Count: 21},
	month = {Dec},
	pages = {241-247},
	type = {Article},
	abstract = {We present theoretical X-ray photoelectron spectra (XPS) and Auger electron spectra (AES) for polymers by density functional theory (DFT) calculations with the Slater{\textquoteright}s transition-state concept. The simulated XPS and AES of three polymers [poly(ethylene) (PE), poly(cis-butadiene) (PcBD), and poly(styrene) (PS)] by DFT calculations using model molecules are in good accordance with the experimental ones. The combined analysis of AES and XPS enable us to clarify the electronic structure of single and double,excitation for polymers from the theoretical viewpoint. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {APPROXIMATION, Auger electron spectra, density, ENERGY, functional theory, LINE-SHAPES, molecular orbital calculation, polymer, SIO2, X-ray photoelectron spectra},
	isbn = {0166-1280},
	url = {<Go to ISI>://000179773300019},
	author = {Otsuka, T. and Koizumi, S. and Endo, K. and Chong, D. P.}
}
@article {4318,
	title = {Analysis of X-ray photoelectron spectra of silicon-based polymers by deMon density functional calculations using model molecules},
	journal = {Polymer Journal},
	volume = {30},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: ZD180Times Cited: 15Cited Reference Count: 40},
	pages = {142-148},
	type = {Article},
	abstract = {The X-ray photoelectron spectra (XPS) of seven silicon-based polymers[ (-Si(CH3)(2)-)(n) (PDMS), (-Si(C6H5)(CH3)-)(n) (PMPS), (-Si(n-C6H13)(2)-)(n) (PDHS), (-Si(CH3)(2)-O-)(n) (PDMSO), (-Si(C6H5)(CH3)-O)(n) (PMPSO), (-Si(CH3)(C6H5)-CH2-)(n) (PMPSM), and (-Si(C6H5)(2)-CH2-)(n) (PDPSM)] in XPS were analyzed by deMon density-functional calculations using model molecules. Calculated Al-K-infinity valence photoelectron spectra were obtained using Gaussian lineshape functions of an approximate linewidth (0.10I(k)): I-k=I-k-WD, as in previous works. The vertical ionization potential I-k was calculated by restricted diffuse ionization (rDI) model. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40eV. The core-electron binding energies (CEBEs) of Cls, Ols and Si2p of the model molecules were calculated by unrestricted generalized-state (uGTS) models. The difference between calculated and the observed CEBEs for Cls reflected WDs of the polymers.},
	keywords = {APPROXIMATION, BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, ELECTRON BINDING-ENERGIES, electronic state, Fermi level, LOCAL-DENSITY, POLY(METHYLPHENYL)SILANE, POLYSILANE, silicon-based polymer, X-ray photoelectron spectra},
	isbn = {0032-3896},
	url = {<Go to ISI>://000072659400013},
	author = {Kuroki, S. and Endo, K. and Maeda, S. and Chong, D. P. and Duffy, P.}
}
