A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra

Gavrielides, A.; Duguet, T.; Esvan, J.; Lacaze-Dufaure, C.; Bagus, P. S.

doi:10.1063/1.4960762

Title: A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra

Journal Article · Fri Aug 19 00:00:00 EDT 2016 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4960762· OSTI ID:1299435

^[1]; Duguet, T. ^[1]; Esvan, J. ^[1]; Lacaze-Dufaure, C. ^[1]; Bagus, P. S. ^[2]

CIRIMAT, Université de Toulouse, CNRS–INPT–UPS, 4 Allée Emile Monso, BP 44362, 31030 Toulouse, France
Department of Chemistry, Center for Advanced Scientific Computing and Modeling, University of North Texas, 1155 Union Circle, #305070, Denton, Texas 76203, USA

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Sponsoring Organization:: USDOE

OSTI ID:: 1299435

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 145 Journal Issue: 7; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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References (51)

Theory of X-Ray Satellites Åberg, Teijo Physical Review, Vol. 156, Issue 1 https://doi.org/10.1103/physrev.156.35	journal	April 1967
Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces Bagus, Paul S.; Illas, Francesc The Journal of Chemical Physics, Vol. 96, Issue 12 https://doi.org/10.1063/1.462875	journal	June 1992
Thermodynamic interpretation of chemical shifts in core-electron binding energies Jolly, William L.; Hendrickson, David N. Journal of the American Chemical Society, Vol. 92, Issue 7 https://doi.org/10.1021/ja00710a012	journal	April 1970
Adhesion Strength of the Epoxy Polymer/Copper Interface for Use in Microelectronics Siau, Sam; Vervaet, Alfons; Van Vaeck, Luc Journal of The Electrochemical Society, Vol. 152, Issue 6 https://doi.org/10.1149/1.1904911	journal	January 2005
Electron microscopic studies on the diffusion of metal ions in epoxy–metal interphases Meiser, A.; Kübel, C.; Schäfer, H. International Journal of Adhesion and Adhesives, Vol. 30, Issue 3 https://doi.org/10.1016/j.ijadhadh.2009.12.001	journal	April 2010
Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals Nelin, Connie J.; Bagus, Paul S.; Brown, Matthew A. Angewandte Chemie International Edition, Vol. 50, Issue 43 https://doi.org/10.1002/anie.201100964	journal	June 2011
Calibration of computationally predicted N 1s binding energies by comparison with X-ray photoelectron spectroscopy measurements Leftwich, Timothy R.; Teplyakov, Andrew V. Journal of Electron Spectroscopy and Related Phenomena, Vol. 175, Issue 1-3 https://doi.org/10.1016/j.elspec.2009.07.002	journal	December 2009
Theoretical Modeling of the Nucleation and Growth of Aluminium Films Thermally Evaporated onto Poly(ethylene terephthalate) Substrate Travaly, Y.; Bertrand, P.; Rignanese, G. -M. The Journal of Adhesion, Vol. 66, Issue 1-4 https://doi.org/10.1080/00218469808009973	journal	March 1998
Simulation of C1s Spectra of C- and O-Containing Polymers in XPS by ab initio MO Calculations Using Model Oligomers Endo, Kazunaka; Maeda, Shigehiro; Aida, Masayuki Polymer Journal, Vol. 29, Issue 2 https://doi.org/10.1295/polymj.29.171	journal	February 1997
Surface modification of an epoxy resin with polyamines and polydopamine: The effect on the initial electroless copper deposition Schaubroeck, David; Mader, Lothar; De Geyter, Nathalie Applied Surface Science, Vol. 305 https://doi.org/10.1016/j.apsusc.2014.03.070	journal	June 2014
Influence of the composite surface structure on the peel strength of metallized carbon fibre-reinforced epoxy Njuhovic, E.; Witt, A.; Kempf, M. Surface and Coatings Technology, Vol. 232 https://doi.org/10.1016/j.surfcoat.2013.05.025	journal	October 2013
Surface modification and characterization of photodefinable epoxy/copper systems Ge, J.; Turunen, M. P. K.; Kivilahti, J. K. Thin Solid Films, Vol. 440, Issue 1-2 https://doi.org/10.1016/S0040-6090(03)00851-4	journal	September 2003
Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces Pueyo Bellafont, Noèlia; Viñes, Francesc; Illas, Francesc Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b00998	journal	December 2015
Metallization of polymer composites by metalorganic chemical vapor deposition of Cu: Surface functionalization driven films characteristics Duguet, Thomas; Senocq, François; Laffont, Lydia Surface and Coatings Technology, Vol. 230 https://doi.org/10.1016/j.surfcoat.2013.06.065	journal	September 2013
Analysis of X-ray Photoelectron Spectra of Eight Polymers by deMon Density-Functional Calculations Using the Model Oligomers Endo, Kazunaka; Kaneda, Yasuo; Okada, Hiroyuki The Journal of Physical Chemistry, Vol. 100, Issue 50 https://doi.org/10.1021/jp961121h	journal	January 1996
Validation of Koopmans' theorem for density functional theory binding energies Pueyo Bellafont, Noèlia; Illas, Francesc; Bagus, Paul S. Physical Chemistry Chemical Physics, Vol. 17, Issue 6 https://doi.org/10.1039/C4CP05434B	journal	January 2015
Understanding Charge Transfer in Donor–Acceptor/Metal Systems: A Combined Theoretical and Experimental Study Cabellos, J. L.; Mowbray, D. J.; Goiri, E. The Journal of Physical Chemistry C, Vol. 116, Issue 34 https://doi.org/10.1021/jp3004213	journal	August 2012
Koopmans' theorem for inner-shell ionization Manne, R.; Åberg, T. Chemical Physics Letters, Vol. 7, Issue 2 https://doi.org/10.1016/0009-2614(70)80309-8	journal	October 1970
Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies Pueyo Bellafont, Noèlia; Bagus, Paul S.; Illas, Francesc The Journal of Chemical Physics, Vol. 142, Issue 21 https://doi.org/10.1063/1.4921823	journal	June 2015
Nature of the bias-dependent symmetry reduction of iron phthalocyanine on Cu(111) Snezhkova, Olesia; Lüder, Johann; Wiengarten, Alissa Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075428	journal	August 2015
Influence of wet chemical treatments on the evolution of epoxy polymer layer surface roughness for use as a build-up layer Siau, Sam; Vervaet, Alfons; Calster, Andre Van Applied Surface Science, Vol. 237, Issue 1-4 https://doi.org/10.1016/j.apsusc.2004.06.111	journal	October 2004
Adhesion enhancement of Al coatings on carbon/epoxy composite surfaces by atmospheric plasma Coulon, J. F.; Tournerie, N.; Maillard, H. Applied Surface Science, Vol. 283 https://doi.org/10.1016/j.apsusc.2013.07.028	journal	October 2013
Formation of a metal/epoxy resin interface Kanzow, J.; Horn, P. Schulze; Kirschmann, M. Applied Surface Science, Vol. 239, Issue 2 https://doi.org/10.1016/j.apsusc.2004.05.239	journal	January 2005
Influence of thermal treatment on the morphology and adhesion of gold films on trimethylcyclohexane-polycarbonate v. Bechtolsheim, C.; Zaporojtchenko, V.; Faupel, F. Applied Surface Science, Vol. 151, Issue 1-2 https://doi.org/10.1016/s0169-4332(99)00266-4	journal	September 1999
Surface characterization and stability of an epoxy resin surface modified with polyamines grafted on polydopamine Schaubroeck, David; Vercammen, Yannick; Van Vaeck, Luc Applied Surface Science, Vol. 303 https://doi.org/10.1016/j.apsusc.2014.03.028	journal	June 2014
Toward a computational and experimental model of a poly-epoxy surface Duguet, Thomas; Bessaguet, Camille; Aufray, Maëlenn Applied Surface Science, Vol. 324 https://doi.org/10.1016/j.apsusc.2014.10.096	journal	January 2015
Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules Endo, K.; Shimada, S.; Ida, T. Journal of Molecular Structure, Vol. 561, Issue 1-3 https://doi.org/10.1016/S0022-2860(00)00763-8	journal	April 2001
Formation of metal–polymer interfaces by metal evaporation: influence of deposition parameters and defects Zaporojtchenko, V.; Strunskus, T.; Behnke, K. Microelectronic Engineering, Vol. 50, Issue 1-4 https://doi.org/10.1016/S0167-9317(99)00316-0	journal	January 2000
A New Surface Etching Method Using MnO ₂ /H ₂ SO ₄ Colloid for Adhesion Improvement of Epoxy Polymer Li, Na; Yuan, Xueli; Li, Zhixin Journal of Adhesion Science and Technology, Vol. 26, Issue 10-11 https://doi.org/10.1163/156856111X618281	journal	June 2012
Rydberg transitions in X-ray absorption spectroscopy of alkanes: The importance of matrix effects Weiss, K.; Bagus, P. S.; Wöll, Ch. The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.479976	journal	October 1999
Background subtraction Seah, M. P.; Gilmore, I. S.; Spencer, S. J. Surface Science, Vol. 461, Issue 1-3 https://doi.org/10.1016/S0039-6028(00)00373-3	journal	August 2000
Surface modification of an epoxy resin with polyamines via cyanuric chloride coupling Schaubroeck, David; De Baets, Johan; Desmet, Tim Applied Surface Science, Vol. 256, Issue 21 https://doi.org/10.1016/j.apsusc.2010.04.003	journal	August 2010
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction Löwdin, Per-Olov Physical Review, Vol. 97, Issue 6 https://doi.org/10.1103/PhysRev.97.1474	journal	March 1955
Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers Otsuka, T.; Endo, K.; Suhara, M. Journal of Molecular Structure, Vol. 522, Issue 1-3 https://doi.org/10.1016/S0022-2860(99)00364-6	journal	April 2000
Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin Semoto, Takayuki; Tsuji, Yuta; Yoshizawa, Kazunari The Journal of Physical Chemistry C, Vol. 115, Issue 23 https://doi.org/10.1021/jp202785b	journal	May 2011
Molecular orbital theory for the analysis of photoemission spectra Bagus, P. S.; Coolbaugh, D.; Kowalczyk, S. P. Journal of Electron Spectroscopy and Related Phenomena, Vol. 51 https://doi.org/10.1016/0368-2048(90)80142-W	journal	January 1990
A new series for approximating Voigt functions Gubner, J. A. Journal of Physics A: Mathematical and General, Vol. 27, Issue 19 https://doi.org/10.1088/0305-4470/27/19/005	journal	October 1994
Introduction of amino groups on the surface of thin photo definable epoxy resin layers via chemical modification Schaubroeck, David; De Baets, Johan; Desmet, Tim Applied Surface Science, Vol. 255, Issue 21 https://doi.org/10.1016/j.apsusc.2009.06.043	journal	August 2009
Effects of oxidation treatments on the fracture toughness of leadframe/epoxy interfaces Lee, H. Y.; Yu, Jin Materials Science and Engineering: A, Vol. 277, Issue 1-2 https://doi.org/10.1016/S0921-5093(99)00536-5	journal	January 2000
Surface Modification of a Photo-Definable Epoxy Resin with Polydopamine to Improve Adhesion with Electroless Deposited Copper Schaubroeck, David; Van Den Eeckhout, Emilie; De Baets, Johan Journal of Adhesion Science and Technology, Vol. ahead-of-print, Issue ahead-of-print https://doi.org/10.1163/156856111X623104	journal	January 2012
Widths of the Atomic k–n7 Levels Campbell, J. L.; Papp, Tibor Atomic Data and Nuclear Data Tables, Vol. 77, Issue 1 https://doi.org/10.1006/adnd.2000.0848	journal	January 2001
Chemical Aging in Epoxies: A Local Study of the Interphases to Air and to Metals Meiser, A.; Willstrand, K.; Fehling, P. The Journal of Adhesion, Vol. 84, Issue 4 https://doi.org/10.1080/00218460802004360	journal	April 2008
Polymer pretreatments for enhanced adhesion of metals deposited by the electroless process Charbonnier, M.; Romand, M. International Journal of Adhesion and Adhesives, Vol. 23, Issue 4 https://doi.org/10.1016/S0143-7496(03)00045-9	journal	January 2003
Analysis of C1s Spectra of N-, O-, and X-Containing Polymers in X-Ray Photoelectron Spectroscopy by ab initio Molecular Orbital Calculations Using Model Molecules Endo, Kazunaka; Maeda, Shigehiro; Kaneda, Yasuo Polymer Journal, Vol. 29, Issue 3 https://doi.org/10.1295/polymj.29.255	journal	March 1997
The interpretation of XPS spectra: Insights into materials properties Bagus, Paul S.; Ilton, Eugene S.; Nelin, Connie J. Surface Science Reports, Vol. 68, Issue 2 https://doi.org/10.1016/j.surfrep.2013.03.001	journal	June 2013
Reactivity and morphology of vapor-deposited Al/polymer interfaces for organic semiconductor devices Demirkan, K.; Mathew, A.; Weiland, C. Journal of Applied Physics, Vol. 103, Issue 3 https://doi.org/10.1063/1.2837883	journal	February 2008
Simulation of XPS C1s Spectra of Organic Monolayers by Quantum Chemical Methods Giesbers, Marcel; Marcelis, Antonius T. M.; Zuilhof, Han Langmuir, Vol. 29, Issue 15 https://doi.org/10.1021/la400445s	journal	April 2013
On the rapid computation of matrix elements Prosser, Franklin; Hagstrom, Stanley International Journal of Quantum Chemistry, Vol. 2, Issue 1 https://doi.org/10.1002/qua.560020110	journal	January 1968
A comparison of chemical and atmospheric plasma assisted copper plating on carbon fiber reinforced epoxy polymer surfaces Prysiazhnyi, V.; Stupavská, M.; Ráheľ, J. Surface and Coatings Technology, Vol. 258 https://doi.org/10.1016/j.surfcoat.2014.07.026	journal	November 2014
The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy Lüder, Johann; de Simone, Monica; Totani, Roberta The Journal of Chemical Physics, Vol. 142, Issue 7 https://doi.org/10.1063/1.4907723	journal	February 2015
Vibrational excitation in C 1s and O 1s photoionization of CO Kempgens, B.; Maier, K.; Kivimäki, A. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 21 https://doi.org/10.1088/0953-4075/30/21/005	journal	November 1997

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