@article {1548,
	title = {Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {151},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 017GXTimes Cited: 12Cited Reference Count: 40},
	month = {Mar},
	pages = {9-13},
	type = {Article},
	abstract = {Density functional theory (DFT) calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si and Ar in 145 cases using the following procedure: AEKS (scalar-ZORA + E-xc)/TZP//HF/6-31G(d). Delta E-KS is the difference in the total Kohn-Sham energies of the 2p-ionized cation and the neutral parent molecule calculated by DFT using different exchange-correlation functionals E-xc with triple-zeta polarized basis set, at molecular geometry optimized by HF/6-31G(d), and relativistic effects have been estimated by scalar zeroth-order regular approximation. Among the 26 functionals tested, the form of E-xc giving the best overall performance was found to be the combination of OPTX exchange and LYP correlation functionals. For that functional, the average absolute deviation (AAD) of the 145 calculated CEBEs from experiment is 0.26 cV. There are seven other exchange-correlation functionals that led to AADs of less than 0.30 eV. Some functionals give lower AADs than E-xc=OPTX-LYP for some individual elements. In the case of Si, for example, the combination of either mPW91-PBE or Becke88-Perdew86 led to an AAD of only 0.10 eV for 56 silicon-containing molecules. Another example is the case of the argon atom, for which the choice of E-xc=OPTX-Perdew86 yields a value for CEBE equal to the experimental value. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {ABSORPTION, ACCURATE, Ar(2p), ARGON, BEHAVIOR, Cl(2p), emission, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, L-shell ionization, P(2p), POTENTIALS, RAY PHOTOELECTRON-SPECTROSCOPY, S(2p), Si(2p), SILICON, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000235683200003},
	author = {Segala, M. and Takahata, Y. and Chong, D. P.}
}
@article {607,
	title = {Analysis of electron spectra of carbon allotropes (diamond, graphite, fullerene) by density functional theory calculations using the model molecules},
	journal = {Journal of Physical Chemistry A},
	volume = {107},
	number = {44},
	year = {2003},
	note = {ISI Document Delivery No.: 738HWTimes Cited: 2Cited Reference Count: 30},
	month = {Nov},
	pages = {9403-9408},
	type = {Article},
	abstract = {X-ray photoelectron, emission, and Auger electron spectra of diamond, graphite, and fullerene have been analyzed by deMon density-functional theory (DFT) calculations using the model molecules adamantane derivative (C10H12(CH3)(4)), pyrene (C16H10), and C-60, respectively. The theoretical valence photoelectron, C Kalpha X-ray emission, and Auger electron spectra for the allotropes are in good accordance with the experimental ones. The combination analysis of the valence X-ray photoelectron and C Kalpha X emission spectra enables us to divide the valence electronic distribution in the individual contributions for psigma- and ppi-bonding MOs of the carbon allotropes, respectively. The experimental Auger electron spectra of the allotropes can be classified in each range of 1s-2p2p, 1s-2s2p, and 1s-2s2s transitions for C KVV spectra, and in individual contributions of the chemically different carbon atoms from the theoretical analysis.},
	keywords = {APPROXIMATION, AUGER LINE-SHAPES, C-60, ENERGY, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON, SIO2, XPS},
	isbn = {1089-5639},
	url = {<Go to ISI>://000186282000019},
	author = {Endo, K. and Koizumi, S. and Otsuka, T. and Ida, T. and Morohashi, T. and Onoe, J. and Nakao, A. and Kurmaev, E. Z. and Moewes, A. and Chong, D. P.}
}
@article {5058,
	title = {Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules},
	journal = {Journal of Computational Chemistry},
	volume = {22},
	number = {1},
	year = {2001},
	note = {ISI Document Delivery No.: 384EGTimes Cited: 6Cited Reference Count: 31},
	month = {Jan},
	pages = {102-108},
	type = {Article},
	abstract = {X-ray photoelectron and emission spectra (XPS and XES) of diamond and graphite have been analyzed by deMon density-functional theory (DFT) calculations using the model adamantane derivative (C10H12(CH3)(4)) and pyrene (C16H10) molecules, respectively. The theoretical valence photoelectron and C K alpha X-ray emission spectra for the allotrope are in good accordance with the experimental ones. The combined analysis of the valence XPS and C K alpha XES enables us to divide the valence electronic distribution into the individual contributions for p sigma-, and p pi -bonding MOs of the diamond and graphite, respectively. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, carbon allotrope, combined analysis of XPS and XES, DENSITY-FUNCTIONAL CALCULATION, DFT calculations, ELECTRON BINDING-ENERGIES, POLYMERS, RAY PHOTOELECTRON-SPECTRA, SILICON},
	isbn = {0192-8651},
	url = {<Go to ISI>://000165929000009},
	author = {Endo, K. and Koizumi, S. and Otsuka, T. and Suhara, M. and Morohasi, T. and Kurmaev, E. Z. and Chong, D. P.}
}
@article {5080,
	title = {Location of the fluoride ion in tetrapropylammonium fluoride silicalite-1 determined by H-1/F-19/Si-29 triple resonance CP, REDOR, and TEDOR NMR experiments},
	journal = {Journal of the American Chemical Society},
	volume = {123},
	number = {28},
	year = {2001},
	note = {ISI Document Delivery No.: 451LFTimes Cited: 48Cited Reference Count: 50},
	month = {Jul},
	pages = {6882-6891},
	type = {Article},
	abstract = {The location of the fluoride ion in tetrapropylammonium fluoride silicalite-1 ([TPA]-F-[Si-MFI]), an as-synthesized siliceous zeolite with the MEI topology, has been unambiguously determined using solid-state NMR experiments alone. With the H-1 {\textendash}> Si-29 CP-INADEQUATE experiment, the 12 peaks in the highly resolved Si-29 MAS NMR spectrum of [TPA]-F-[Si-MFI] were assigned. Using these peak assignments it was possible to perform H-1/F-19/Si-29 triple resonance CP, REDOR, and TEDOR experiments to measure F-Si distances and thus locate the fluoride ion. It is covalently bonded to Si-9 in the [4(1)5(2)6(2)] cage of the zeolite framework and exchanges between two "mirror-related" Si-9 sites, making them equivalent on the NMR time scale. The importance of this result and the general applicability of the approach are discussed.},
	keywords = {3-DIMENSIONAL BONDING CONNECTIVITIES, 5-COORDINATE, CONTAINING OCTADECASIL, CROSS-POLARIZATION NMR, CRYSTAL-STRUCTURE, DETERMINATIONS, DISTANCE, MAS-NMR, NATURAL-ABUNDANCE, PROTON-ENHANCED NMR, SILICON, SOLID-STATE SI-29},
	isbn = {0002-7863},
	url = {<Go to ISI>://000169803000018},
	author = {Fyfe, C. A. and Brouwer, D. H. and Lewis, A. R. and Chezeau, J. M.}
}
@article {5081,
	title = {Solid-state NMR characterization of the mineral searlesite and its detection in complex synthesis mixtures},
	journal = {Inorganic Chemistry},
	volume = {40},
	number = {23},
	year = {2001},
	note = {ISI Document Delivery No.: 488JRTimes Cited: 5Cited Reference Count: 34},
	month = {Nov},
	pages = {5906-5912},
	type = {Article},
	abstract = {The mineral searlesite (NaBSi2O5(OH)(2)) was synthesized and characterized by H-1, B-11, Na-23, and Si-29 magic-angle spinning (MAS) NMR spectroscopy. From these spectra, the B-11 and Na-23 quadrupole coupling parameters and isotropic chemical shifts and the Si-29 chemical shift anisotropies have been precisely determined. These parameters are all consistent with the local environments obtained from the crystal structure for searlesite from X-ray diffraction, and they demonstrate that the synthetic sample has a high degree of both short- and long-range order. Furthermore, these anisotropic parameters are found to provide a unique fingerprinting of searlesite in complex mixtures where the presence of this mineral is not anticipated. This is demonstrated for product mixtures formed in attempts to incorporate boron in the structures of the layer silicates magadiite and kenyaite. These. mixtures have been investigated by B-11, Na-23, and Si-29 MAS NMR which clearly reveal that the samples are mixtures of searlesite and magadiite/kenyaite and that searlesite production consumes all of the boron in these synthesis mixtures. However, the Si-29 MAS NMR spectra of these mixtures indicate that the presence of boron in the reaction mixtures nevertheless has an important influence on the quality of the magadiite and kenyaite layer silicates produced.},
	keywords = {BORATE, BORON, ISOMORPHOUS SUBSTITUTION, LAYERED SILICATES, MAGADIITE, MAS NMR, QUADRUPOLAR NUCLEI, SATELLITE, SILICON, TRANSITIONS},
	isbn = {0020-1669},
	url = {<Go to ISI>://000171932500026},
	author = {Fyfe, C. A. and Skibsted, J. and Schwieger, W.}
}
@article {3311,
	title = {KINETIC-STUDY OF ATOMIC-HYDROGEN ETCHING OF GAAS(100)},
	journal = {Journal of Applied Physics},
	volume = {77},
	number = {5},
	year = {1995},
	note = {ISI Document Delivery No.: RC303Times Cited: 3Cited Reference Count: 39},
	month = {Mar},
	pages = {2155-2159},
	type = {Article},
	keywords = {GaAs, GALLIUM-ARSENIDE, H-2, OXIDES, PLASMAS, RATE CONSTANTS, RESONANCE, SI, SILICON, SURFACES},
	isbn = {0021-8979},
	url = {<Go to ISI>://A1995RC30300054},
	author = {Elzey, J. W. and Meharg, P. F. A. and Ogryzlo, E. A.}
}
@article {2813,
	title = {THE ETCHING OF GALLIUM-ARSENIDE WITH IODINE MONOCHLORIDE},
	journal = {Journal of the Electrochemical Society},
	volume = {140},
	number = {1},
	year = {1993},
	note = {ISI Document Delivery No.: KF885Times Cited: 2Cited Reference Count: 7},
	month = {Jan},
	pages = {226-229},
	type = {Article},
	abstract = {The reaction of GaAs(100) with iodine monochloride has been studied at ICl pressures between 0.10 and 0.80 Torr and in the temperature range from 100 to 300-degrees-C. At low temperatures the etch rate is first order in ICl, and decreases as the temperature increases, dropping to a minimum at about 140-degrees-C. Above this temperature the order of the reaction drops below 1, and the etch rate increases with increasing temperature. This complex behavior is analyzed in terms of two distinct mechanisms. At low temperatures the negative temperature dependence is explained by a physisorption controlled mechanism and is characterized by the rate law Etch rate = 10(-5.8+/-0.2) mum min-1 Torr-1 e+(47+/-1 kJ mol-1/RT)P(ICl) At higher temperatures the data is consistent with a mechanism in which the ICl is dissociatively adsorbed on the GaAs. At low pressures the rate law is given by Etch rate = 10(5.6+/-1.7) mum min-1 Torr-1 e-(39+/-17 kJ mol-1/RT)P(ICl) At higher pressures the dissociative adsorption becomes reversible, the order of the reaction becomes one-half, and the rate law takes the form Etch rate = 10(4.4+/-0.1) mum min-1 Torr-1/2 e-(33+/-1 kJ mol-1/RT) square-root P(ICl)},
	keywords = {bromine, KINETICS, MOLECULAR CHLORINE, SILICON},
	isbn = {0013-4651},
	url = {<Go to ISI>://A1993KF88500047},
	author = {Hahn, L. L. and Wong, K. C. and Ogryzlo, E. A.}
}
@article {7162,
	title = {CHARACTERIZATION OF SPUTTER DEPOSITED TUNGSTEN FILMS FOR X-RAY MULTILAYERS},
	journal = {Journal of Vacuum Science \& Technology a-Vacuum Surfaces and Films},
	volume = {10},
	number = {2},
	year = {1992},
	note = {ISI Document Delivery No.: HK010Times Cited: 27Cited Reference Count: 24},
	month = {Mar-Apr},
	pages = {273-280},
	type = {Article},
	abstract = {The microstructural and optical properties of tungsten thin films prepared by dc magnetron sputtering were investigated as a function of the argon pressure. The films were characterized by x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), x-ray diffraction (XRD), grazing x-ray reflectometry (GXR), and spectroscopic ellipsometry (SE). From the analysis of the XPS data, the films were found to consist of a base tungsten layer, a graded oxide transition layer, and a surface oxide layer. Also, the thickness of the oxide layers were determined. XRD indicated that the films were either amorphous or composed of crystallites with grain size < 100 angstrom. STM and GXR have revealed that the films grown at low pressures were the smoothest. Finally, SE measurements allowed the determination of the dielectric function of a compact tungsten layer. Further SE analysis of the films indicated that with increasing argon pressure, the films developed into a more voided columnar structure.},
	keywords = {SILICON, SURFACE},
	isbn = {0734-2101},
	url = {<Go to ISI>://A1992HK01000002},
	author = {Aouadi, M. S. and Parsons, R. R. and Wong, P. C. and Mitchell, K. A. R.}
}
@article {7103,
	title = {RATE CONSTANTS FOR THE REACTION OF ATOMIC AND MOLECULAR BROMINE WITH GALLIUM-ARSENIDE},
	journal = {International Journal of Chemical Kinetics},
	volume = {23},
	number = {6},
	year = {1991},
	note = {ISI Document Delivery No.: FN770Times Cited: 5Cited Reference Count: 21},
	month = {Jun},
	pages = {529-539},
	type = {Article},
	abstract = {The reaction of the (100) face of a gallium arsenide single crystal with atomic and molecular bromine has been studied in a discharge flow system at temperatures between 100 and 225-degrees-C and pressures between 0.1 and 40 torr. The reaction with Br2 was found to be first order in Br2 only at pressures below 1 torr. Temperature dependence studies in the linear range gave the activation energy and preexponential factor for the rate controlling reaction in the low pressure regime. The results are summarized in the following Arrhenius equation: k1 = 10(4.5 +/- .5)-mu-m min-1 torr-1 e-(26.6 +/- 4.2 kJ/mol)/RT Deviations from linearity at high pressures are discussed in terms of two alternative mechanisms. The reaction of GaAs with atomic bromine was also studied as a function of temperature, and found to have a temperature dependence described by the following Arrhenius equation: k3 = (2.0 +/- 0.5) x 10(4)-mu-m min-1 torr-1 e-(12.9 +/- 0.9)kJ/mol/RT.},
	keywords = {CHLORINE, FLUORINE, GaAs, SILICON},
	isbn = {0538-8066},
	url = {<Go to ISI>://A1991FN77000004},
	author = {Salusbury, I. M. and Ogryzlo, E. A.}
}
@article {7020,
	title = {REACTIONS OF SILANES WITH THE BINUCLEAR HYDRIDE [(PR(I)2PCH2CH2PPR(I)2)RH]2(MU-H)2 - CATALYTIC DEUTERIUM-EXCHANGE ON DIPHENYLSILANE AND X-RAY STRUCTURE OF [(PR(I)2PCH2CH2PPR(I)2)RH]2(MU-H)(MU-ETA-2-HSIPH2)},
	journal = {Organometallics},
	volume = {10},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA275Times Cited: 45Cited Reference Count: 25},
	month = {Aug},
	pages = {2537-2539},
	type = {Note},
	abstract = {Stoichiometric reactions of diphenylsilane (H2SiPh2) with [(dippe)Rh]2(mu-H)2 (1; dippe = 1,2-bis(diisopropylphosphino)ethane) have produced the new compounds [(dippe)Rh]2(mu-H)(mu-eta-2-HSiPh2) (2) and [(dippe)-Rh]2(mu-SiPh2)2 (3). An X-ray structure determination of 2 indicates the presence of a three-center, two-electron Rh-Si-H interaction. Deuterium exchange and silicon-silicon coupling to give 1,1,2,2-tetraphenyldisilane are both observed for diphenylsilane in the presence of catalytic amounts of 1; the isolated silyl-dihydride complex 2 and the bis(silylene) derivative 3 are likely to be active in these catalytic cycles.},
	keywords = {BONDS, CRYSTAL, HYDROSILATION, MOLECULAR-STRUCTURE, MU-SILYLENE COMPLEXES, POLYMERIZATION, PRIMARY ORGANOSILANES, SI, SILICON},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1991GA27500005},
	author = {Fryzuk,Michael D. and Rosenberg, L. and Rettig, S. J.}
}
