Erbium(III) in aqueous solution: An ab initio molecular dynamics study

Journal of Physical Chemistry B

Volumn 117, Issue 48, 2013, Pages 15151-15156

  Canaval, Lorenz R ^a   Sakwarathorn, Theerathad ^a   Rode, Bernd M ^a   Messner, Christoph B ^a   Lutz, Oliver M D ^a   Bonn, Günther K ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; COORDINATION NUMBER; DYNAMICAL PROPERTIES; LIGAND EXCHANGES; METHODOLOGICAL FRAMEWORKS; QUANTUM MECHANICAL; RELATIVISTIC EFFECTS; TRIVALENT TRANSITION;

ERBIUM; EXCITED STATES; GROUND STATE; METAL IONS; SOLUTIONS;

MOLECULAR DYNAMICS;

EID: 84890086867     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp410284z     Document Type: Article

References (46)

1. Skorczakowski, M.; Swiderski, J.; Pichola, W.; Nyga, P.; Zajac, A.; Maciejewska, M.; Galecki, L.; Kasprzak, J.; Gross, S.; Heinrich, A.; Bragagna, T. Mid-Infrared Q-switched Er:YAG Laser for Medical Applications Laser Phys. Lett. 2010, 7, 498
2. Walsh, J. T.; Flotte, T. J.; Deutsch, T. F. Er:YAG Laser Ablation of Tissue: Effect of Pulse Duration and Tissue Type on Thermal Damage Laser Surg. Med. 1989, 9, 314-326
3. Hibst, R.; Keller, U. Experimental Studies of the Application of the Er:YAG Laser on Dental Hard Substances: I. Measurement of the Ablation Rate Laser Surg. Med. 1989, 9, 338-344
4. Detalle, V.; Sabsabi, M.; St-Onge, L.; Hamel, A.; Héon, R. Influence of Er:YAG and Nd:YAG Wavelengths on Laser-Induced Breakdown Spectroscopy Measurements Under Air or Helium Atmosphere Appl. Opt. 2003, 42, 5971-5977
5. Becker, P.; Olsson, A.; Simpson, J. Erbium-Doped Fiber Amplifiers: Fundamentals and Technology; Optics and Photonics; Academic Press: San Diego, CA, 1999.
6. Balygin, A.; Davydova, G.; Fedosov, A.; Krayushkin, A.; Tishkin, Y.; Kupalov-Yaropolk, A.; Nikolaev, V. In Safety Issues Associated with Plutonium Involvement in the Nuclear Fuel Cycle; Parish, T. A.; Khromov, V. V.; Carron, I., Eds.; NATO Science Series; Springer: Netherlands, 1999; Vol. 23, pp 121-130.
7. Borgermans, P.; Brichard, B.; Berghmans, F.; Decréton, M.; Golant, K. M.; Thomashuk, A.; Nikolin, I. V. Dosimetry with Optical Fibres: Results for Pure Silica, Phosphorous and Erbium Doped Samples Proc. SPIE. 2001, 151-159
8. Zotov, K. V.; Likhachev, M.; Tomashuk, A.; Bubnov, M.; Yashkov, M.; Guryanov, A.; Klyamkin, S. N. Radiation-Resistant Erbium-Doped Fiber for Spacecraft Applications. Radiation and Its Effects on Components and Systems, 2007. 2007 9th European Conference on Radiation and Its Effects on Components and Systems: RADECS 2007; Deauville, France, September 10-14, 2007; pp 1-4.
9. Mao, Y.; Tran, T.; Guo, X.; Huang, J. Y.; Shih, C. K.; Wang, K. L.; Chang, J. P. Luminescence of Nanocrystalline Erbium-Doped Yttria Adv. Funct. Mater. 2009, 19, 748-754
10. Artizzu, F.; Mercuri, M. L.; Serpe, A.; Deplano, P. NIR-Emissive Erbium-Quinolinolate Complexes Coord. Chem. Rev. 2011, 255, 2514-2529
11. Mertens, H.; Polman, A. Plasmon-Enhanced Erbium Luminescence Appl. Phys. Lett. 2006, 89, 211107-211107-3
12. Dorofeev, A.; Gaponenko, N.; Bondarenko, V.; Bachilo, E. E.; Kazuchits, N.; Leshok, A. A.; Troyanova, G.; Vorosov, N. N.; Borisenko, V.; Gnaser, H.; Bock, W.; Becker, P.; Oechsner, H. Erbium Luminescence in Porous Silicon Doped from Spin-On Films J. Appl. Phys. 1995, 77, 2679-2683
13. Mirza, M. R.; Rainer, M.; Messner, C. B.; Güzel, Y.; Schemeth, D.; Stasyk, T.; Choudhary, M. I.; Huber, L. A.; Rode, B. M.; Bonn, G. K. A New Type of Metal Chelate Affinity Chromatography Using Trivalent Lanthanide Ions for Phosphopeptide Enrichment Analyst 2013, 138, 2995-3004
14. Mirza, M. R.; Rainer, M.; Güzel, Y.; Choudhary, I. M.; Bonn, G. K. A Novel Strategy for Phosphopeptide Enrichment Using Lanthanide Phosphate Co-Precipitation Anal. Bioanal. Chem. 2012, 404, 853-862
15. Güzel, Y.; Rainer, M.; Mirza, M. R.; Bonn, G. K. Highly Efficient Precipitation of Phosphoproteins Using Trivalent Europium, Terbium, and Erbium Ions Anal. Bioanal. Chem. 2012, 403, 1323-1331
16. Persson, I.; D'Angelo, P.; De Panfilis, S.; Sandström, M.; Eriksson, L. Hydration of Lanthanoid(III) Ions in Aqueous Solution and Crystalline Hydrates Studied by EXAFS Spectroscopy and Crystallography: The Myth of the Gadolinium Break Chem.-Eur. J. 2008, 14, 3056-3066
17. Dunand, F. A.; Helm, L.; Merbach, A. E. Solvent Exchange on Metal Ions. In Advances in Inorganic Chemistry; Academic Press: Orlando, FL, 2003; Vol. 54, pp 1-69.
18. Kanno, H.; Hiraishi, J. Raman Study of Aqueous Rare Earth Nitrate Solutions in Liquid and Glassy States J. Phys. Chem. 1984, 88, 2787-2792
19. Lutz, O. M.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Hydration of trivalent Lanthanum revisited-An ab initio QMCF-MD Approach Chem. Phys. Lett. 2012, 536, 50-54
20. Lutz, O. M.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Computational Study of the Cerium(III) Ion in Aqueous Environment Chem. Phys. Lett. 2012, 539-540, 50-53
21. Hofer, T. S.; Scharnagl, H.; Randolf, B. R.; Rode, B. M. Structure and Dynamics of La(III) in Aqueous Solution-an ab initio QM/MM {MD} Approach Chem. Phys. 2006, 327, 31-42
22. Hofer, T.; Pribil, A.; Randolf, B.; Rode, B. Ab Initio Quantum Mechanical Charge Field Molecular Dynamics: A Nonparametrized First-Principle Approach to Liquids and Solutions Adv. Quantum Chem. 2010, 59, 213-246
23. Weiss, A. K. H.; Hofer, T. S. Exploiting the Capabilities of Quantum Chemical Simulations to Characterise the Hydration of Molecular Compounds RSC Adv. 2013, 3, 1606-1635
24. Hofer, T. S.; Weiss, A. K.; Randolf, B. R.; Rode, B. M. Hydration of Highly Charged Ions Chem. Phys. Lett. 2011, 512, 139-145
25. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
26. Adams, D. J.; Adams, E. M.; Hills, G. J. The Computer Simulation of Polar Liquids Mol. Phys. 1979, 38, 387-400
27. Stillinger, F. H.; Rahman, A. Revised Central Force Potentials for Water J. Chem. Phys. 1978, 68, 666-670
28. Bopp, P.; Jancsó, G.; Heinzinger, K. An Improved Potential for non-rigid Water Molecules in the Liquid Phase Chem. Phys. Lett. 1983, 98, 129-133
29. Mulliken, R. S. Electronic Population Analysis on LCAO[Single Bond]MO Molecular Wave Functions. I J. Chem. Phys. 1955, 23, 1833-1840
30. Mulliken, R. S. Electronic Population Analysis on LCAO[Single Bond]MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies J. Chem. Phys. 1955, 23, 1841-1846
31. TURBOMOLE V6.3 2011, a Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007. Available from. http://www.turbomole.com.
32. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic Structure Calculations on Workstation Computers: The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169
33. Häser, M.; Ahlrichs, R. Improvements on the Direct SCF Method J. Comput. Chem. 1989, 10, 104-111
34. Dunning, J.; Thomas, H. Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms J. Chem. Phys. 1970, 53, 2823-2833
35. Cao, X.; Dolg, M. Valence Basis Sets for Relativistic Energy-Consistent Small-Core Lanthanide Pseudopotentials J. Chem. Phys. 2001, 115, 7348-7355
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
37. Bene, G. E.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Simulation of Electronic Excitation in the Liquid State by Quantum Mechanical Charge Field Molecular Dynamics Chem. Phys. Lett. 2012, 521, 74-77
38. Bhattacharjee, A.; Hofer, T. S.; Rode, B. M. Local Density Corrected Three-Body Distribution Functions for Probing Local Structure Reorganization in Liquids Phys. Chem. Chem. Phys. 2008, 10, 6653-6657
39. 3 J. Chem. Phys. 1979, 70, 2797-2806
40. Yamaguchi, T.; Nomura, M.; Wakita, H.; Ohtaki, H. An Extended X-Ray Absorption Fine Structure Study of Aqueous Rare Earth Perchlorate Solutions in Liquid and Glassy States J. Chem. Phys. 1988, 89, 5153-5159
41. Xenides, D.; Randolf, B. R.; Rode, B. M. Structure and Ultrafast Dynamics of Liquid Qater: A Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations Study J. Chem. Phys. 2005, 122, 174506
42. Hofer, T. S.; Randolf, B. R.; Rode, B. M. Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study J. Phys. Chem. B 2008, 112, 11726-11733
43. 3+ Ions in Aqueous Solutions Inorg. Chem. 2010, 49, 5101-5106
44. Pedevilla, P.; Hofer, T.; Randolf, B.; Rode, B. Simulation of Ir(III) in Aqueous Solution: The most inert Ion Hydrate Aust. J. Chem. 2012, 65, 1582-1586
45. Hofer, T. S.; Scharnagl, H.; Randolf, B. R.; Rode, B. M. Structure and Dynamics of La(III) in Aqueous Solution-An ab initio QM/MM MD Approach Chem. Phys. 2006, 327, 31-42
46. Hitzenberger, M.; Hofer, T. S.; Weiss, A. K. Solvation Properties and Behaviour of Lutetium(III) in Aqueous Solution-A Quantum Mechanical Charge Field (QMCF) Study J. Chem. Phys. 2013, 139, 114306