Infrared spectroscopy and density functional theory investigation of calcite, chalk, and coccoliths-do we observe the mineral surface?

Journal of Physical Chemistry A

Volumn 118, Issue 45, 2014, Pages 10720-10729

  Andersson, M P ^a   Hem, C P ^a   Schultz, L N ^a   Nielsen, J W ^a   Pedersen, C S ^a   Sand, K K ^a   Okhrimenko, D V ^a   Johnsson, A ^a   Stipp, S L S ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

CALCITE; CARBONATION; INFRARED SPECTROSCOPY; LIMESTONE; LIQUID FILMS; POLYSACCHARIDES;

CARBONATION METHOD; DIELECTRIC EFFECTS; HIGH SPECIFIC SURFACE AREA; HIGH SURFACE AREA; HIGHER FREQUENCIES; INFRARED SPECTRUM; LOWER FREQUENCIES; STRETCH VIBRATIONS;

DENSITY FUNCTIONAL THEORY;

CALCIUM CARBONATE; WATER;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HAPTOPHYTA; INFRARED SPECTROPHOTOMETRY; NORTH SEA; SCANNING ELECTRON MICROSCOPY; VIBRATION; X RAY DIFFRACTION;

CALCIUM CARBONATE; COMPUTER SIMULATION; HAPTOPHYTA; MICROSCOPY, ELECTRON, SCANNING; MODELS, CHEMICAL; NORTH SEA; SPECTROPHOTOMETRY, INFRARED; VIBRATION; WATER; X-RAY DIFFRACTION;

EID: 84924250744     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5053858     Document Type: Article

References (39)

1. Fichtingerschepman, A. M.; Kamerling, J. P.; Versluis, C.; Vliegenthart, J. F. G. Structural Studies of the Methylated, Acidic Polysaccharide Associated with Coccoliths of Emiliania-Huxleyi (Lohmann) Kamptner. Carbohydr. Res. 1981, 93(1), 105-123.
2. Borman, A. H.; Dejong, E. W.; Thierry, R.; Westbroek, P.; Bosch, L.; Gruter, M.; Kamerling, J. P. Coccolith-Associated Polysaccharides from Cells of Emiliania-Huxleyi (Haptophyceae). J. Phycol. 1987, 23(1), 118-123.
3. Marsh, M. E. Regulation of CaCO (3) Formation in Coccolithophores. Compar. Biochem. Physiol. B 2003, 136(4), 743-754.
4. Young, J. R.; Henriksen, K. Biomineralization within vesicles: The calcite of coccoliths. In Biomineralization; Dove, P. M., De Yoreo, J. J., Weiner, S., Eds.; Mineralogical Society of America: Washington, DC, 2003; Vol. 54, pp 189-215.
5. Crudeli, D.; Young, J. R.; Erba, E.; De Lange, G. J.; Henriksen, K.; Kinkel, H.; Slomp, C. P.; Ziveri, P. Abnormal Carbonate Diagenesis in Holocene-Late Pleistocene Sapropel-Associated Sediments from the Eastern Mediterranean; Evidence from Emiliania Huxleyi coccolith Morphology. Mar. Micropaleontol. 2004, 52(1-4), 217-240.
6. Henriksen, K.; Stipp, S. L. S. Controlling Biomineralization: The Effect of Solution Composition on Coccolith Polysaccharide Functionality. Cryst. Growth Des. 2009, 9(5), 2088-2097.
7. Andersen, F. A.; Brecevic, L. Infrared-Spectra of Amorphous and Crystalline Calcium-Carbonate. Acta Chem. Scand. 1991, 45(10), s1018-1024.
8. Politi, Y.; Arad, T.; Klein, E.; Weiner, S.; Addadi, L. Sea Urchin Spine Calcite Forms via a Transient Amorphous Calcium Carbonate Phase. Science 2004, 306(5699), 1161-1164.
9. Brusentsova, T. N.; Peale, R. E.; Maukonen, D.; Harlow, G. E.; Boesenberg, J. S.; Ebel, D. Far Infrared Spectroscopy of Carbonate Minerals. Am. Mineral. 2010, 95(10), 1515-1522.
10. 3): An ab initio Quantum-Mechanical Calculation. Phys. Chem. Miner. 2004, 31(8), 559-564.
11. Farmer, V. C. The Infrared Spectra of Minerals; Mineralogical Society: London, 1974.
12. Balan, E.; Saitta, A. M.; Mauri, F.; Calas, G. First-principles modeling of the infrared spectrum of kaolinite. Am. Mineral. 2001, 86(11-12), 1321-1330.
13. Balan, E.; Saitta, A. M.; Mauri, F.; Lemaire, C.; Guyot, F. Firstprinciples calculation of the infrared spectrum of lizardite. Am. Mineral. 2002, 87(10), 1286-1290.
14. 3 calcite. Z. Phys. Chem. 2006, 220(7), 893-912.
15. Valenzano, L.; Noel, Y.; Orlando, R.; Zicovich-Wilson, C. M.; Ferrero, M.; Dovesi, R. Ab Initio Vibrational Spectra and Dielectric Properties of Carbonates: Magnesite, Calcite and Dolomite. Theor. Chem. Acc. 2007, 117(5-6), 991-1000.
16. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136(3B), B864.
17. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140(4A), A1133.
18. Gianozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Coccocioni, M.; Dabo, I.; Dal Corso, A.; De Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcowitch, R. M. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials. J. Phys.: Condens. Matter 2009, 21(39), 395502.
19. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Phys. Rev. B 1981, 23(10), 5048.
20. Henriksen, K.; Stipp, S. L. S.; Young, J. R.; Marsh, M. E. Biological Control on Calcite Crystallisation: AFM Investigation of Coccolith Polysaccharide Function. Am. Mineral. 2004, 89, 1709-1716.
21. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations. Phys. Rev. B: Condens. Matter 1976, 13(12), 5188-5192.
22. Hultin, M.; Lagerqvist, A. An Infra-red Band-System of Calcium Oxide. Arkiv for Fysik 1951, 2(6), 471-507.
23. Schultz, L. N.; Andersson, M. P.; Dalby, K. N.; Muter, D.; Okhrimenko, D. V.; Fordsmand, H.; Stipp, S. L. S. High Surface Area Calcite. J. Cryst. Growth 2013, 371, 34-38.
24. Marsh, M. E.; Chang, D. K.; King, G. C. Isolation and Characterization of a Novel Acidic Polysaccharide Containing Tartrate and Glyoxylate Residues From the Mineralized Scales of a Unicellular Coccolithophoroid Alga Pleurochrysis-Carterae. J. Biol. Chem. 1992, 267(28), 20507-20512.
25. Guillard, R. R.; Ryther, J. H. Studies of Marine Planktonic Diatoms. 1. Cyclotella nana hustedt, and Detonula confervacea (Cleve) Gran. Can. J. Microbiol. 1962, 8(2), 229.
26. Keller, M. D.; Selvin, R. C.; Claus, W.; Guillard, R. R. L. Media for the Culture of Oceanic Ultraphytoplankton. J. Phycol. 1987, 23(4), 633-638.
27. Dalby, K. N.; Bovet, N.; Stipp, S. L. S. The Same but Different: Surface Characterization of Biogenic and Inorganic Calcium Carbonates. Unpublished work, 2014.
28. Bohr, J.; Wogelius, R. A.; Morris, P. M.; Stipp, S. L. S. Thickness and Structure of the Water Film Deposited from Vapour on Calcite Surfaces. Geochim. Cosmochim. Acta 2011, 74(21), 5985-5999.
29. Marsh, M. E. Coccolith Crystals of Pleurochrysis carterae: Crystallographic Faces, Organization, And Development. Protoplasma 1999, 207(1-2), 54-66.
30. Saruwatari, K.; Nagasaka, S.; Ozaki, N.; Nagasawa, H. Morphological and Crystallographic Transformation from Immature to Mature Coccoliths, Pleurochrysis carterae. Mar. Biotechnol. 2011, 13(4), 801-809.
31. Wilbur, K. M.; Watabe, N. Experimental Studies on Calcification in Molluscs and Alga Coccolithius Huxleyi. Ann. N. Y. Acad. Sci. 1963, 109(1), 82.
32. Young, J. R.; Didymus, J. M.; Mann, S. On the Reported Presence of Vaterite and Aragonite in Coccoliths of Emiliania-Huxleyi. Bot. Mar. 1991, 34(6), 589-591.
33. Ozaki, N.; Okazaki, M.; Kogure, T.; Sakuda, S.; Nagasawa, H. Structural and Functional Diversity of Acidic Polysaccharides from Various Species of Coccolithophorid Algae. Thalassas 2004, 20, (1), 59-68.
34. Balan, E.; Blanchard, M.; Hochepied, J. F.; Lazzeri, M. Surface Modes in the Infrared Spectrum of Hydrous Minerals: The OH Stretching Modes of Bayerite. Phys. Chem. Miner. 2008, 35, (5), 279-285.
35. Rutt, H. N.; Nicola, J. H. Raman Spectra of Carbonates of Calcite Structure. J. Phys. C 1974, 7, (24), 4522-4528.
36. Pacey, N. R. Organic Matter in Cretaceous Chalks from Eastern England. Chem. Geol. 1989, 75, (3), 191-208.
37. Okhrimenko, D. V.; Dalby, K. N.; Skovbjerg, L. L.; Bovet, N.; Christensen, J. H.; Stipp, S. L. S. The Surface Reactivity of Chalk (Biogenic Calcite) With Hydrophilic and Hydrophobic Functional Groups. Geochim. Cosmochim. Acta 2014, 128, (0), 212-224.
38. Okhrimenko, D. V.; Nissenbaum, J.; Andersson, M. P.; Olsson, M. H. M.; Stipp, S. L. S. Energies of the Adsorption of Functional Groups to Calcium Carbonate Polymorphs: The Importance of-OH and-COOH Groups. Langmuir 2013, 29, (35), 11062-11073.
39. 2 Sequestration and Ocean Acidification. Proc. Natl. Acad. Sci. U. S. A. 2011, 108, (21), 8571-8576.