@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.}
}
