Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations

Journal of Electron Spectroscopy and Related Phenomena

Volumn 185, Issue 12, 2012, Pages 621-624

  Darlatt, Erik ^a   Nefedov, Alexei ^b   Traulsen, Christoph H H ^c   Poppenberg, Johannes ^c   Richter, Sebastian ^c   Dietrich, Paul M ^a   Lippitz, Andreas ^a   Illgen, René ^a   Kühn, Julius ^a   Schalley, Christoph A ^c   Wöll, Christof ^b   Unger, Wolfgang E S ^a  

^a BAM FEDERAL INSTITUTE FOR MATERIALS RESEARCH AND TESTING   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

1,2,3 Triazole; Azide; Density functional theory; N K edge NEXAFS; Surface click chemistry; XANES

Indexed keywords

1,2,3-TRIAZOLE; AZIDE; CLICK CHEMISTRY; CLICK REACTION; HEAD GROUPS; MEASUREMENT CONDITIONS; NITROGEN ATOM; SPECTRUM SIMULATION; X RAY IRRADIATION; X-RAY DAMAGE; XANES;

ACETYLENE; DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS;

NITROGEN COMPOUNDS;

EID: 84874392234     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2012.09.008     Document Type: Article

References (39)

1. J. Stöhr NEXAFS Spectroscopy Springer Series in Surface Science vol. 25 1992 Springer-Verlag Berlin, Heidelberg, New York
2. O. Dhez, S. Urquhart, and H. Ade J. Electron. Spectrosc. Relat. Phenom. 128 2003 85 96
3. X. Song, Y. Ma, C. Wang, P.M. Dietrich, W.E.S. Unger, and Y. Luo J. Phys. Chem. C 116 2012 12649 12654
4. O. Plekan, V. Feyer, R. Richter, A. Moise, M. Coreno, K.C. Prince, I.L. Zaytseva, T.E. Moskovskaya, D.Y. Soshnikov, and A.B. Trofmov J. Phys. Chem. A 116 2012 5653 5664
5. C.P. Schwartz, J.S. Uejio, A.M. Duffin, A.H. England, D.N. Kelly, D. Prendergast, and R.J. Saykally PNAS 107 2010 14008 14013
6. A. Mijovilovich, L.G.M. Pettersson, S. Mangold, M. Janousch, J. Susini, M. Salome, F.M.F. de Groot, and B.M. Weckhuysen J. Phys. Chem. A 113 2009 2750 2756
7. R.G. Wilks, J.B. MacNaughton, H.-B. Kraatz, T. Regier, and A. Moewes J. Phys. Chem. B 110 2006 5955 5965
8. O. Plashkevych, H. Ågren, V. Carravetta, G. Contini, and G. Polzonetti Chem. Phys. Lett. 327 2000 7 12
9. R. Giebler, B. Schulz, J. Reiche, L. Brehmer, M. Wühn, C. Wöll, A.P. Smith, S.G. Urquhart, H.W. Ade, and W.E.S. Unger Langmuir 15 1999 1291 1298
10. L.G.M. Pettersson, H. Ågren, B.L. Schürmann, A. Lippitz, and W.E.S. Unger Int. J. Quant. Chem. 63 1997 749 765
11. H. Hamoudi, P. Kao, A. Nefedov, D.L. Allara, and M. Zharnikov Beilstein J. Nanotechnol. 3 2012 12 34
12. M. Cavalleri, H. Ogasawara, L.G.M. Pettersson, and A. Nilssen Chem. Phys. Lett. 364 2002 363 370
13. P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.Å. Näslund, T.K. Hirsch, L. Ojamäe, P. Glatzel, L.G.M. Pettersson, and A. Nilssen Science 304 2004 995 999
14. C. Vericat, M.E. Vela, G. Benitez, P. Carro, and R.C. Salvarezza Chem. Soc. Rev. 39 2010 1805 1834
15. M. Kind, and C. Wöll Prog. Surf. Sci. 84 2009 230 278
16. V.V. Rostovtsev, L.G. Green, V.V. Fokin, and K.B. Sharpless Angew. Chem. Int. Ed. 41 2002 2596 2599
17. R. Chelmowski, D. Käfer, S.D. Köster, T. Klasen, T. Winkler, A. Terfort, N. Metzler-Nolte, and C. Wöll Langmuir 25 2009 11480 11485
18. R. Chelmowski, S.D. Köster, A. Kerstan, A. Prekelt, C. Grunwald, T. Winkler, N. Metzler-Nolte, A. Terfort, and C. Wöll JACS 130 2008 14952 14953
19. E. Darlatt, C.H.-H. Traulsen, J. Poppenberg, S. Richter, J. Kühn, C.A. Schalley, and W.E.S. Unger J. Electron. Spectrosc. Relat. Phenom. 185 2012 85 89
20. P.E. Batson Phys. Rev. Lett. 49 1982 936 940
21. B. Hammer, L.B. Hansen, and J.K. Norskov Phys. Rev. B 59 1999 7413 7421
22. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
23. "StoBe" is a modified version of the DFT-LCGTO program package DeMon, originally developed by A. St.-Amant and D. Salahub (University of Montreal), with extensions by K. Hermann and L.G.M. Pettersson.
24. W. Kutzelnigg, U. Fleischer, and M. Schindler NMR Basic Principles and Progress 1991 Springer Verlag Berlin/Heidelberg pp. 165, 213
25. L.G.M. Pettersson, U. Wahlgren, and O. Gropen J. Chem. Phys. 86 1987 2176 2184
26. L.G.M. Pettersson, U. Wahlgren, and O. Gropen Chem. Phys. 80 1983 7 16
27. J.C. Slater Adv. Quant. Chem. 6 1972 1 92
28. L. Triguero, L.G.M. Pettersson, and H. Ågren Phys. Rev. B 58 1998 8097 8110
29. I.F. Gallardo, and L.J. Webb Langmuir 26 2010 18959 18966
30. B. Nay, E.F.V. Scriven, H. Suschitzky, D.R. Thomas, and S.E. Carroll Tetrahedron Lett. 21 1977 1811 1812
31. W.A. Herrmann, G.W. Kriechbaum, R. Dammel, H. Bock, M.L. Ziegler, and H. Pfisterer J. Organometall. Chem. 254 1983 219 241
32. R.F. Klima, and A.D. Gudmundsdóttir J. Photochem. Photobiol. A: Chem. 162 2004 239 247
33. S.Y. Ong, P.Y. Chan, P. Zhu, K.H. Leung, and D.L. Phillips J. Phys. Chem. A 107 2003 3858 3865
34. U. Oran, S. Swaraj, A. Lippitz, and W.E.S. Unger Plasma Process. Polym. 3 2006 288 298
35. Y. Luo, M. Piantek, J. Miguel, M. Bernien, W. Kuch, and R. Haag Appl. Phys. A 93 2008 293 301
36. J. Poppenberg, S. Richter, E. Darlatt, C.H.-H. Traulsen, H. Min, W.E.S. Unger, and C.A. Schalley Surf. Sci. 606 2012 367 377
37. C. Silien, M. Buck, G. Goretzki, D. Lahaye, N.R. Champness, T. Weidner, and M. Zharnikov Langmuir 25 2009 959 967
38. J. Liu, B. Schüpbach, A. Bashir, O. Shekhah, A. Nefedov, M. Kind, A. Terfort, and C. Wöll Phys. Chem. Chem. Phys. 12 2010 4459 4472
39. J.A. Horsley, J. Stöhr, A.P. Hitchcock, D.C. Newbury, A.L. Johnson, and F. Sette J. Chem. Phys. 83 1985 6099 6107