Hydrated structure of Ag(I) ion from symmetry-dependent, K- and L-Edge XAFS multiple scattering and molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 113, Issue 50, 2009, Pages 13976-13984

  Fulton, John L ^a   Kathmann, Shawn M ^a   Schenter, Gregory K ^a   Balasubramanian, Mahalingam ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMPLITUDE FUNCTIONS; BOND ANGLE; CLASSICAL MOLECULAR DYNAMICS; DIPOLE-ALLOWED TRANSITIONS; EDGE DATA; EDGE SPECTRA; ELECTRONIC WAVE FUNCTIONS; FINAL STATE; HYDRATION STRUCTURE; INDEPENDENT MEASUREMENT; INFORMATION CONTENTS; ION STRUCTURES; LOCAL SYMMETRY; MOLECULAR DYNAMICS SIMULATIONS; MULTIPLE SCATTERING PROCESS; SHELL STRUCTURE; SIX WATER MOLECULES; TETRAHEDRAL SYMMETRY; WATER STRUCTURE; X-RAY ABSORPTION FINE STRUCTURE SPECTRUM; XAFS;

HYDRATES; HYDRATION; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; SILVER COMPOUNDS; SIMULATORS; WAVE FUNCTIONS;

MULTIPLE SCATTERING;

EID: 72649091653     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9064906     Document Type: Article

References (39)

1. Lee, E. C; Lee, H. M.; Tarakeshwar, P.; Kim, K. S. Structures, energies, and spectra of aqua-silver(I) complexes. J. Chem. Phys. 2003, 119 (15), 7725-7736.
2. 2O)(n) clusters, MCu, Ag, Au. J. Chem. Phys. 1999, 110 (3), 1475-1491.
3. Holland, P. M.; Castleman, A. W. The thermochemical properties of gas-phase transition-metal ion complexes. J. Chem. Phys.1982, 76 (8), 4195-4205.
4. Yamaguchi, T.; Johansson, G.; Holmberg, B.; Maeda, M.; Ohtaki, H. The coordination and complex-formation of silver(I) in aqueous Perchlorate, nitrate, and iodide, solutions. Acta Chem. Scand. Ser. A-Phys. Inorg, Chem. 1984, 38 (6), 437-451.
5. Skipper, N. T.; Neilson, G. W. X-ray and neutron-diffraction studies on concentrated aqueous-solutions of sodium-nitrate and silver-nitrate. J. Phys.: Condens. Matter 1989,1 (26), 4141-4154.
6. + hydration in perchlorate solution. J. Phys. C: Solid. State Phys. 1985, 18 (36), 1115-1121.
7. Yamaguchi, T.; Lindqvist, O.; Boyce, J. B.; Claeson, T. Determination of the hydration structure of silver ions in aqueous silver perchlorate and nitrate solutions from EXAFS using synchrotron radiation. Acta Chem. Scand. Ser. A-Phys. Inorg, Chem. 1984, 38 (6), 423-428.
8. + in hydrothermal solutions to 350°C. Geochim. Cosmochim. Acta 1996, 60, 2273-2282.
9. Persson, L; Nilsson, K. B. Coordination chemistry of the solvated silver(I) ion in the oxygen donor solvents water, dimethyl sulfoxide, and N,N'-dimethylpropyleneurea. Inorg. Chem. 2006, 45 (18), 7428-7434.
10. (10) Blumberger, J.; Bernasconi, L.; Tavernelli, L; Vuilleumier, R.; Sprik, M. Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction. J. Am. Chem. Soc. 2004, 126 (12), 3928-3938. (Pubitemid 38391885)
11. + compared. J. Chem. Phys. 2001, 115 (8), 3454-3468.
12. Armunanto, R.; Schwenk, C. F.; Rode, B. M. Structure and dynamics of hydrated Ag (I): Ab initio quantum, mechanical-molecular mechanical molecular dynamics simulation. J. Phys. Chem. A 2003, 107 (17), 3132-3138.
13. - Multiple-scattering approach. Phys. Rev., B 1993, 47 (5), 2480-2486.
14. 3. J. Phys.; Condens. Matter 1993, 5 (3), 267-282.
15. (15) DiCicco, A. Multiple-edge EXAFS refinement: Short-range structure in liquid and crystalline Sn. Phys. Rev. B 1996, 53 (10), 6174-6185. (Pubitemid 126471991)
16. Fuggle, J. C.; Inglesfield, J. E. Unoccupied Electonic States; Springer-Verlag: New York, 1992; p 347-351.
17. D'Angelo, P.; Pannus, S.; Filipponi, A.; Persson, I. High-energy X-ray absorption spectroscopy: A new tool for structural investigations of lanthanoids and third-row transition elements. Chem.-Eur. J. 2008, 14 (10), 3045-3055.
18. + in aqueous solution. I: The perspective on local structure from EXAFS and XANES. J. Phys. Chem. A 2003, 107 (23), 4688-4696.
19. Glezakou, V.-A.; Chen, Y. S.; Fulton, J. L.; Schenter, G. K.; Dang, L. X. Electronic structure, statistical mechanical simulations and EXAFS spectroscopy of aqueous potassium. Theor. Chem. Acc. 2006, 115, 86-99.
20. - ions in solution. J. Phys. Chem. B 2006, 110 (47), 23644-23654.
21. Palmer, B. J.; Pfund, D. M.; Fulton, J. L. Direct modeling of EXAFS spectra from molecular dynamics simulations. J. Phys. Chem, 1996, 100 (32), 13393-13398.
22. Chang, T. C. G.; Irish, D. Ion-pair formation in aqueous solutions of silver nitrate: A Raman and infrared spectral study. J. Solution Chem. 1974, 3 (3), 175-189.
23. Baes, C. F.; Mesmer, R. E., The Hydrolysis of Cations; Krieger Publishing Co.: Malabar, FL, 1976.
24. Fulton, J. L.; Linehan, J. C.; Autrey, T.; Balasubramanian, M.; Chen, Y.; Szymczak, N. K. When is a nanoparticle a cluster? An operando EXAFS study of amine borane dehydrocoupling by Rh4-6 clusters. J. Am. Chem. Soc. 2007, 129 (39), 11936-11949.
25. Chen, M. H.; Crasemann, B.; Mark, H. Relativistic K-shell Auger rates, level widths, and fluorescence yields. Phys. Rev. A 1980, 27 (2), 436-441.
26. Newville, M. IFEFFIT: interactive XAFS analysis and FEFF fitting. J. Synchrotr. Radiat. 2001, 8, 322-324.
27. Ravel, B.; Newville, M. ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT. J. Synchrotr. Radiat. 2005, 12, 537-541.
28. Zabinsky, S. I.; Rehr, J. J.; Ankudinov, A.; Albers, R. G; Eller, M. J. Multiple-scattering calculations of x-ray-absorption spectra. Phys. Rev. B. 1995, 52, 2995-3009.
29. Rehr, J. J.; Albers, R. C. Theoretical approaches to X-ray absorption fine structure. Rev. Mod. Phys. 2000, 72 (3), 621-654.
30. +/Ag couple. J. Phys. Chem. B 2001, 105 (38), 9363-9369.
31. Yoo, S.; Zeng, X. C.; Xantheas, S. S. On the phase diagram of water with density functional theory potentials: The melting temperature of ice I-h with the Perdew-Burke-Emzerhof and Becke-Lee-YangParr functionals. J. Chem. Phys. 2009, (22), 130.
32. Todorova, T.; Seitsonen, A. P.; Hutter, J.; Kuo, I. F. W.; Mundy, C. J. Molecular dynamics simulation of liquid water: Hybrid density functionals. J. Phys. Chem. B 2006, 110 (8), 3685-3691.
33. Lin, I. C.; Seitsonen, A. P.; Coutinho-Neto, M. D.; Tavernelli, I.; Rothlisberger, U. Importance of van der Waals interactions in liquid water. J. Phys. Chem. B 2009,113 (4), 1127-1131.
34. n-MgO(100) interface. Phys. Rev. B 1997, 56 (15), 9925-9936.
35. http://cp2k.berlios.de
36. Kuo, I. F. W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I. Timedependent properties of liquid water: A comparison of Car-Parrinello and Born-Oppenheimer molecular dynamics simulations. J. Chem. Theory Comput. 2006, 2 (5), 1274-1281.
37. 2O. J. Synchrotr. Radiat. 1999, 6, 770-772.
38. Shannon, R. D. Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr., Sect. A 1976, 32 (SEP1), 751-767.
39. 2O. J. Chem. Soc.-Dalton Trans. 1981, (10), 2105-2111.