The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study

Journal of Chemical Physics

Volumn 140, Issue 16, 2014, Pages

  De La Pierre, Marco ^a   Carteret, Cédric ^b   Maschio, Lorenzo ^a   André, Erwan ^b   Orlando, Roberto ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CALCITE; CALCIUM CARBONATE; RAMAN SCATTERING; SINGLE CRYSTALS;

AB INITIO TECHNIQUES; COMBINED ANALYSIS; COMPUTATIONAL STUDIES; CRYSTAL SPECTRA; MEAN ABSOLUTE DEVIATIONS; POLARIZATION DIRECTION; POWDER SPECTRA; ROOM TEMPERATURE;

CARBONATE MINERALS;

EID: 84899889166     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4871900     Document Type: Article

References (64)

1. W. A. Deer, R. A. Howie, and J. Zussman, An Introduction to the Rock-Forming Minerals (Longman Group, England, 1992).
2. F. C. Meldrum, " Calcium carbonate in biomineralisation and biomimetic chemistry," Int. Mater. Rev. 48, 187-224 (2003). 10.1179/095066003225005836
3. J. W. Morse and F. T. Mackenzie, Geochemistry of Sedimentary Carbonates (Elsevier Science, 1990).
4. J. G. Speight, The Chemistry and Technology of Coal (CRC Press Inc., 2012).
5. R. Demichelis, P. Raiteri, J. D. Gale, and R. Dovesi, " A new structural model for disorder in vaterite from first-principles calculations," Cryst. Eng. Comm. 14, 44-47 (2012). 10.1039/c1ce05976a
6. R. Demichelis, P. Raiteri, J. D. Gale, and R. Dovesi, " The multiple structures of vaterite," Cryst. Growth Des. 13, 2247-2251 (2013). 10.1021/cg4002972
7. L. Kabalah-Amitai, B. Mayzel, Y. Kauffmann, A. N. Fitch, L. Bloch, P. U. P. A. Gilbert, and B. Pokroy, " Vaterite crystals contain two interspersed crystal structures," Science 340, 454-457 (2013). 10.1126/science.1232139
8. L. Couture, " Vibrational spectra of single ionic crystals," Ann. Phys. 2, 5-94 (1947).
9. 3 (aragonite)," Spectrochim. Acta A 36, 915-919 (1980). 10.1016/0584-8539(80)80044-4
10. C. Carteret, M. De la Pierre, M. Dossot, F. Pascale, A. Erba, and R. Dovesi, " The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation," J. Chem. Phys. 138, 014201 (2013). 10.1063/1.4772960
11. S. P. S. Porto, J. A. Giordmaine, and T. C. Damen, " Depolarization of raman scattering in calcite," Phys. Rev. 147, 608-611 (1966). 10.1103/PhysRev.147.608
12. A. Dandeu, B. Humbert, C. Carteret, H. Muhr, E. Plasari, and J.-M. Bossoutrot, " Raman spectroscopy-A powerful tool for the quantitative determination of the composition of polymorph mixtures: Application to CaCO3 polymorph mixtures," Chem. Eng. Technol. 29, 221-225 (2006). 10.1002/ceat.200500354
13. C. Carteret, A. Dandeu, S. Moussaoui, H. Muhr, B. Humbert, and E. Plasari, " Polymorphism studied by lattice phonon Raman spectroscopy and statistical mixture analysis method: Application to calcium carbonate polymorphs during batch crystallization," Cryst. Growth Des. 9, 807-812 (2009). 10.1021/cg800368u
14. N. V. Vagenas, A. Gatsouli, and C. G. Kontoyannis, " Quantitative analysis of synthetic calcium carbonate polymorphs using FT-IR spectroscopy," Talanta 59, 831-836 (2003). 10.1016/S0039-9140(02)00638-0
15. S. R. Dickinson and K. M. McGrath, " Quantitative determination of binary and tertiary calcium carbonate mixtures using powder X-ray diffraction," Analyst 126, 1118-1121 (2001). 10.1039/b103004n
16. C. G. Kontoyannis and N. V. Vagenas, " Calcium carbonate phase analysis using XRD and FT-Raman spectroscopy," Analyst 125, 251-255 (2000). 10.1039/a908609i
17. 3): An ab initio quantum mechanical calculation," Phys. Chem. Miner. 31, 559-564 (2004). 10.1007/s00269-004-0418-7
18. L. Valenzano, Y. Noël, R. Orlando, C. M. Zicovich-Wilson, M. Ferrero, and R. Dovesi, " Ab initio vibrational spectra and dielectric properties of carbonates: Magnesite, calcite and dolomite," Theor. Chem. Acc. 117, 991-1000 (2007). 10.1007/s00214-006-0213-2
19. R. Demichelis, P. Raiteri, J. D. Gale, and R. Dovesi, " Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate," J. Phys. Chem. C 117, 17814-17823 (2013). 10.1021/jp4048105
20. 3 calcite," Z. Phys. Chem. 220, 893-912 (2006). 10.1524/zpch.2006.220.7.893
21. L. Maschio, B. Kirtman, M. Rérat, R. Orlando, and R. Dovesi, " Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory," J. Chem. Phys. 139, 164101 (2013). 10.1063/1.4824442
22. L. Maschio, B. Kirtman, M. Rérat, R. Orlando, and R. Dovesi, " Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments," J. Chem. Phys. 139, 164102 (2013). 10.1063/1.4824443
23. See supplementary material at http://dx.doi.org/10.1063/1.4871900 E-JCPSA6-140-073416 for additional data.
24. E. N. Caspi, B. Pokroy, P. L. Lee, J. P. Quintana, and E. Zolotoyabko, " On the structure of aragonite," Acta Cryst. B 61, 129-132 (2005). 10.1107/S0108768105005240
25. T. C. Damen, S. P. S. Porto, and B. Tell, " Raman effect in zinc oxide," Phys. Rev. 142, 570-574 (1966). 10.1103/PhysRev.142.570
26. A. D. Becke, " Density-functional thermochemistry 3. The role of exact echange," J. Chem. Phys. 98, 5648-5652 (1993). 10.1063/1.464913
27. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH Verlag GmbH, Weinheim, 2000).
28. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, M. Llunell, M. Causà, and Y. Noël, CRYSTAL14 User's Manual (Università di Torino, Torino, 2014).
29. R. Dovesi, R. Orlando, A. Erba, C. M. Zicovich-Wilson, B. Civalleri, S. Casassa, L. Maschio, M. Ferrabone, M. De La Pierre, Ph. D'Arco, Y. Noël, M. Causà, M. Rérat, and B. Kirtman, " CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids," Int. J. Quantum Chem. (2014) (published online). 10.1002/qua.24658
30. C. M. Zicovich-Wilson, F. Pascale, C. Roetti, V. R. Saunders, R. Orlando, and R. Dovesi, " The calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set," J. Comput. Chem. 25, 1873-1881 (2004). 10.1002/jcc.20120
31. 12 andradite: An ab initio study with the CRYSTAL code," J. Phys. Chem. B 109, 18522-18527 (2005). 10.1021/jp052991e
32. 12 pyrope: An ab initio study with the CRYSTAL code," J. Phys. Chem. B 109, 6146-6152 (2005). 10.1021/jp050316z
33. 3: A periodic ab initio study," J. Phys. Chem. B 110, 692-701 (2006). 10.1021/jp053602j
34. R. Dovesi, L. Valenzano, F. Pascale, C. M. Zicovich-Wilson, and R. Orlando, " Ab initio quantum-mechanical simulation of the Raman spectrum of grossular," J. Raman Spectrosc. 40, 416-418 (2009). 10.1002/jrs.2144
35. R. Dovesi, M. De La Pierre, A. M. Ferrari, F. Pascale, L. Maschio, and C. M. Zicovich-Wilson, " The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study," Am. Mineral. 96, 1787-1798 (2011). 10.2138/am.2011.3804
36. R. Demichelis, H. Suto, Y. Noël, H. Sogawa, T. Naoi, C. Koike, H. Chihara, N. Shimobayashi, M. Ferrabone, and R. Dovesi, " The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations," Mon. Not. R. Astron. Soc. 420, 147-154 (2012). 10.1111/j.1365-2966.2011.20018.x
37. Y. Noël, M. De La Pierre, L. Maschio, M. Rérat, C. M. Zicovich-Wilson, and R. Dovesi, " Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional," Int. J. Quantum Chem. 112, 2098-2108 (2012). 10.1002/qua.23195
38. M. De La Pierre, C. Carteret, R. Orlando, and R. Dovesi, " Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds," J. Comput. Chem. 34, 1476-85 (2013). 10.1002/jcc.23283
39. See http://www.crystal.unito.it/supplement/raman-caco3/inpout.tar.gz, for input and output files.
40. K. Doll, V. R. Saunders, and N. M. Harrison, " Analytical hartree-fock gradients for periodic systems," Int. J. Quantum Chem. 82, 1-13 (2001). 10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W
41. K. Doll, " Implementation of analytical hartree-fock gradients for periodic systems," Comput. Phys. Commun. 137, 74-88 (2001). 10.1016/S0010-4655(01)00172-2
42. B. Civalleri, Ph. D'Arco, R. Orlando, V. R. Saunders, and R. Dovesi, " Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code," Chem. Phys. Lett. 348, 131-138 (2001). 10.1016/S0009-2614(01)01081-8
43. C. G. Broyden, " The convergence of a class of double-rank minimization algorithms 1. General considerations," IMA J. Appl. Math. 6, 76-90 (1970). 10.1093/imamat/6.1.76
44. R. Fletcher, " A new approach to variable metric algorithms," Comput. J. 13, 317-322 (1970). 10.1093/comjnl/13.3.317
45. D. Goldfarb, " A family of variable-metric methods derived by variational means," Math. Comput. 24, 23-26 (1970). 10.1090/S0025-5718- 1970-0258249-6
46. D. F. Shanno, " Conditioning of quasi-Newton methods for function minimization," Math. Comput. 24, 647-656 (1970). 10.1090/S0025-5718-1970- 0274029-X
47. F. Pascale, C. M. Zicovich-Wilson, F. Liópez Gejo, B. Civalleri, R. Orlando, and R. Dovesi, " The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code," J. Comput. Chem. 25, 888-897 (2004). 10.1002/jcc.20019
48. C. M. Zicovich-Wilson, J. Torres, F. Pascale, L. Valenzano, R. Orlando, and R. Dovesi, " The ab initio simulation of the IR spectra of Pyrope, Grossular and Andradite," J. Comput. Chem. 29, 2268-2278 (2008). 10.1002/jcc.20993
49. L. Maschio, B. Kirtman, R. Orlando, and M. Rérat, " Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method," J. Chem. Phys. 137, 204113 (2012). 10.1063/1.4767438
50. M. Ferrero, M. Rérat, B. Kirtman, and R. Dovesi, " Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code," J. Chem. Phys. 129, 244110 (2008). 10.1063/1.3043366
51. M. Ferrero, M. Rérat, R. Orlando, and R. Dovesi, " The calculation of static polarizabilities of periodic compounds. The implementation in the CRYSTAL code for 1D, 2D and 3D systems," J. Comput. Chem. 29, 1450-1459 (2008). 10.1002/jcc.20905
52. 3 double perovskites," Phys. Rev. B 71, 214307 (2005). 10.1103/PhysRevB.71.214307
53. M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor, and A. Kirov, " Crystallography online: Bilbao Crystallographic Server," Bulg. Chem. Commun. 43, 183-197 (2011).
54. M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov, and H. Wondratschek, " Bilbao crystallographic server I: Databases and crystallographic computing programs," Z. Krist. 221, 15-27 (2006). 10.1524/zkri.2006.221.1.15
55. M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato, and H. Wondratschek, " Bilbao Crystallographic Server II: Representations of crystallographic point groups and space groups," Acta Cryst. A 62, 115-128 (2006). 10.1107/S0108767305040286
56. See http://www.crystal.unito.it/vibs/carbonates/ for Calcite animations.
57. See http://www.crystal.unito.it/vibs/aragonite/ for Aragonite animations.
58. See http://jmol.sourceforge.net for Jmol 3d engine.
59. See http://www.theochem.unito.it/crystal-tuto/mssc2008-cd/tutorials/ webvib/index.html, for Jmoledit applet.
60. See http://www.libreoffice.org for Libreoffice suite.
61. See http://www.gnu.org/software/octave for Octave environment.
62. See http://www.gnuplot.info for Gnuplot utility.
63. C. A. Jiménez-Hoyos, B. G. Janesko, and G. E. Scuseria, " Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities," Phys. Chem. Chem. Phys. 10, 6621-6629 (2008). 10.1039/b810877c
64. 18O-substituted calcite," Geochim. Cosmochim. Acta 60, 3471-3485 (1996). 10.1016/0016-7037(96)00178-0