메뉴 건너뛰기




Volumn 138, Issue 1, 2013, Pages

The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation

Author keywords

[No Author keywords available]

Indexed keywords

CALCITE; CALCIUM CARBONATE; CARBONATE MINERALS; QUANTUM THEORY;

EID: 84872089203     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4772960     Document Type: Article
Times cited : (97)

References (55)
  • 4
    • 0041345901 scopus 로고    scopus 로고
    • Calcium carbonate in biomineralisation and biomimetic chemistry
    • 10.1179/095066003225005836
    • F. C. Meldrum, " Calcium carbonate in biomineralisation and biomimetic chemistry.," Int. Mater. Rev. 48, 187-224 (2003). 10.1179/095066003225005836
    • (2003) Int. Mater. Rev. , vol.48 , pp. 187-224
    • Meldrum, F.C.1
  • 6
    • 0010675067 scopus 로고
    • Vibrational spectra of single ionic crystals
    • L. Couture, " Vibrational spectra of single ionic crystals.," Ann. Phys. (Paris) 2, 5-94 (1947).
    • (1947) Ann. Phys. (Paris) , vol.2 , pp. 5-94
    • Couture, L.1
  • 8
    • 32544440773 scopus 로고    scopus 로고
    • Raman spectroscopy - A powerful tool for the quantitative determination of the composition of polymorph mixtures: Application to CaCO3 polymorph mixtures
    • 10.1002/ceat.200500354
    • 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
    • (2006) Chem. Eng. Technol. , vol.29 , pp. 221-225
    • Dandeu, A.1    Humbert, B.2    Carteret, C.3    Muhr, H.4    Plasari, E.5    Bossoutrot, J.-M.6
  • 9
    • 61749085640 scopus 로고    scopus 로고
    • Polymorphism studied by lattice phonon Raman spectroscopy and statistical mixture analysis method: Application to calcium carbonate polymorphs during batch crystallization
    • 10.1021/cg800368u
    • 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
    • (2009) Cryst. Growth Des. , vol.9 , pp. 807-812
    • Carteret, C.1    Dandeu, A.2    Moussaoui, S.3    Muhr, H.4    Humbert, B.5    Plasari, E.6
  • 10
    • 0037429620 scopus 로고    scopus 로고
    • Quantitative analysis of synthetic calcium carbonate polymorphs using FT-IR spectroscopy
    • 10.1016/S0039-9140(02)00638-0
    • 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
    • (2003) Talanta , vol.59 , pp. 831-836
    • Vagenas, N.V.1    Gatsouli, A.2    Kontoyannis, C.G.3
  • 11
    • 0034913365 scopus 로고    scopus 로고
    • Quantitative determination of binary and tertiary calcium carbonate mixtures using powder X-ray diffraction
    • 10.1039/b103004n
    • 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
    • (2001) Analyst , vol.126 , pp. 1118-1121
    • Dickinson, S.R.1    McGrath, K.M.2
  • 12
    • 0033999465 scopus 로고    scopus 로고
    • Calcium carbonate phase analysis using XRD and FT-Raman spectroscopy
    • 10.1039/a908609i
    • 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
    • (2000) Analyst , vol.125 , pp. 251-255
    • Kontoyannis, C.G.1    Vagenas, N.V.2
  • 14
    • 33846482644 scopus 로고    scopus 로고
    • 4+δ for δ = 2/15: Measurements and ab initio calculations
    • 10.1103/PhysRevB.75.045128
    • 4+δ for δ = 2/15: Measurements and ab initio calculations.," Phys. Rev. B 75, 045128 (2007). 10.1103/PhysRevB.75.045128
    • (2007) Phys. Rev. B , vol.75 , pp. 045128
    • Homes, C.C.1    Tranquada, J.M.2    Buttrey, D.J.3
  • 15
    • 16444369289 scopus 로고
    • Calculation of the reflectivity spectra dependence on the angle of incidence in anisotropic absorbing crystals, application to sodium-nitrite
    • 10.1088/0953-8984/2/44/008
    • B. Wyncke, F. Brehat, and H. Kharoubi, " Calculation of the reflectivity spectra dependence on the angle of incidence in anisotropic absorbing crystals, application to sodium-nitrite.," J. Phys.: Condens. Matters 2, 8791-8800 (1990). 10.1088/0953-8984/2/44/008
    • (1990) J. Phys.: Condens. Matters , vol.2 , pp. 8791-8800
    • Wyncke, B.1    Brehat, F.2    Kharoubi, H.3
  • 18
    • 3342922249 scopus 로고
    • 2 to fit infrared reflectivity
    • 10.1088/0022-3719/7/13/017
    • 2 to fit infrared reflectivity.," J. Phys. C: Solid State Phys. 7, 2374-2386 (1974). 10.1088/0022-3719/7/13/017
    • (1974) J. Phys. C: Solid State Phys. , vol.7 , pp. 2374-2386
    • Gervais, F.1    Piriou, B.2
  • 19
    • 0001009094 scopus 로고
    • 2 (rutile)
    • 10.1103/PhysRevB.10.1642
    • 2 (rutile).," Phys. Rev. B 10, 1642-1654 (1974). 10.1103/PhysRevB.10.1642
    • (1974) Phys. Rev. B , vol.10 , pp. 1642-1654
    • Gervais, F.1    Piriou, B.2
  • 21
    • 33846482863 scopus 로고
    • Raman effect in Zinc Oxide
    • 10.1103/PhysRev.142.570
    • 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
    • (1966) Phys. Rev. , vol.142 , pp. 570-574
    • Damen, T.C.1    Porto, S.P.S.2    Tell, B.3
  • 23
    • 20144378220 scopus 로고    scopus 로고
    • CRYSTAL: A computational tool for the ab initio study of the electronic properties of crystals
    • 10.1524/zkri.220.5.571.65065
    • R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich-Wilson, " CRYSTAL: A computational tool for the ab initio study of the electronic properties of crystals.," Z. Kristallogr. 220, 571-573 (2005). 10.1524/zkri.220.5.571.65065
    • (2005) Z. Kristallogr. , vol.220 , pp. 571-573
    • Dovesi, R.1    Orlando, R.2    Civalleri, B.3    Roetti, C.4    Saunders, V.R.5    Zicovich-Wilson, C.M.6
  • 24
    • 8344242162 scopus 로고    scopus 로고
    • The calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set
    • 10.1002/jcc.20120
    • 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
    • (2004) J. Comput. Chem. , vol.25 , pp. 1873-1881
    • Zicovich-Wilson, C.M.1    Pascale, F.2    Roetti, C.3    Saunders, V.R.4    Orlando, R.5    Dovesi, R.6
  • 27
    • 81855190689 scopus 로고    scopus 로고
    • The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
    • 10.2138/am.2011.3804
    • 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
    • (2011) Am. Mineral. , vol.96 , pp. 1787-1798
    • Dovesi, R.1    De La Pierre, M.2    Ferrari, A.M.3    Pascale, F.4    Maschio, L.5    Zicovich-Wilson, C.M.6
  • 29
    • 84858441427 scopus 로고    scopus 로고
    • 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
    • 10.1002/qua.23195
    • 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
    • (2012) Int. J. Quantum Chem. , vol.112 , pp. 2098-2108
    • Noël, Y.1    De La Pierre, M.2    Maschio, L.3    Rérat, M.4    Zicovich-Wilson, C.M.5    Dovesi, R.6
  • 30
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. 3. The role of exact exchange
    • 10.1063/1.464913
    • A. D. Becke, " Density-functional thermochemistry. 3. The role of exact exchange.," J. Chem. Phys. 98, 5648-5652 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 34
    • 35048855172 scopus 로고    scopus 로고
    • Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations
    • 10.1021/ja0730361
    • C. M. Zicovich-Wilson, M. L. San-Roman, M. A. Camblor, F. Pascale, and S. Durand-Niconoff, " Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations.," J. Am. Chem. Soc. 129, 11512-11523 (2007). 10.1021/ja0730361
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 11512-11523
    • Zicovich-Wilson, C.M.1    San-Roman, M.L.2    Camblor, M.A.3    Pascale, F.4    Durand-Niconoff, S.5
  • 35
    • 50149088807 scopus 로고    scopus 로고
    • The ab initio simulation of the IR spectra of pyrope, grossular and andradite
    • 10.1002/jcc.20993
    • 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
    • (2008) J. Comput. Chem. , vol.29 , pp. 2268-2278
    • Zicovich-Wilson, C.M.1    Torres, J.2    Pascale, F.3    Valenzano, L.4    Orlando, R.5    Dovesi, R.6
  • 37
    • 1942454763 scopus 로고    scopus 로고
    • The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
    • 10.1002/jcc.20019
    • 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
    • (2004) J. Comput. Chem. , vol.25 , pp. 888-897
    • Pascale, F.1    Zicovich-Wilson, C.M.2    Liópez Gejo, F.3    Civalleri, B.4    Orlando, R.5    Dovesi, R.6
  • 39
    • 11644290052 scopus 로고
    • Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules
    • 10.1021/cr00074a004
    • B. A. Hess, L. J. Schaad, P. Carsky, and R. Zahradnik, " Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules.," Chem. Rev. 86, 709-730 (1986). 10.1021/cr00074a004
    • (1986) Chem. Rev. , vol.86 , pp. 709-730
    • Hess, B.A.1    Schaad, L.J.2    Carsky, P.3    Zahradnik, R.4
  • 42
    • 0036147401 scopus 로고    scopus 로고
    • Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches
    • Wilson, 10.1103/PhysRevB.65.014111
    • Y. Noël, C. Zicovich -Wilson, B. Civalleri, Ph. D'Arco, and R. Dovesi, " Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches.," Phys. Rev. B 65, 014111 (2002). 10.1103/PhysRevB.65.014111
    • (2002) Phys. Rev. B , vol.65 , pp. 014111
    • Noël, Y.1    Zicovich, C.2    Civalleri, B.3    D'Arco, Ph.4    Dovesi, R.5
  • 43
    • 44449178442 scopus 로고    scopus 로고
    • The calculation of static polarizabilities of periodic compounds: The implementation in the CRYSTAL code for 1D, 2D and 3D systems
    • 10.1002/jcc.20905
    • 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
    • (2008) J. Comput. Chem. , vol.29 , pp. 1450-1459
    • Ferrero, M.1    Rérat, M.2    Orlando, R.3    Dovesi, R.4
  • 44
    • 38049022001 scopus 로고    scopus 로고
    • Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects
    • 10.1063/1.2817596
    • M. Ferrero, M. Rérat, R. Orlando, and R. Dovesi, " Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects.," J. Chem. Phys. 128, 014110 (2008). 10.1063/1.2817596
    • (2008) J. Chem. Phys. , vol.128 , pp. 014110
    • Ferrero, M.1    Rérat, M.2    Orlando, R.3    Dovesi, R.4
  • 45
    • 58149231183 scopus 로고    scopus 로고
    • Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds: Implementation in the CRYSTAL code
    • 10.1063/1.3043366
    • 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
    • (2008) J. Chem. Phys. , vol.129 , pp. 244110
    • Ferrero, M.1    Rérat, M.2    Kirtman, B.3    Dovesi, R.4
  • 46
    • 71449104479 scopus 로고    scopus 로고
    • Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code
    • edited by T. E. Simos and G. Maroulis (American Institute of Physics)
    • M. Ferrero, M. Rérat, R. Orlando, and R. Dovesi, " Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code.," in AIP Conference Proceedings on Computation in Modern Science and Engineering, edited by, T. E. Simos, and, G. Maroulis, (American Institute of Physics, 2007), Vol. 2B.
    • (2007) AIP Conference Proceedings on Computation in Modern Science and Engineering , vol.2 B
    • Ferrero, M.1    Rérat, M.2    Orlando, R.3    Dovesi, R.4
  • 47
    • 72049116061 scopus 로고    scopus 로고
    • The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme
    • 10.1063/1.3267861
    • M. Ferrero, B. Civalleri, M. Rérat, R. Orlando, and R. Dovesi, " The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.," J. Chem. Phys. 131, 214704 (2009). 10.1063/1.3267861
    • (2009) J. Chem. Phys. , vol.131 , pp. 214704
    • Ferrero, M.1    Civalleri, B.2    Rérat, M.3    Orlando, R.4    Dovesi, R.5
  • 49
    • 84942401063 scopus 로고
    • Moldraw: Molecular graphics on a personal computer
    • 10.1524/zkri.1993.207.Part-1.9
    • P. Ugliengo, D. Viterbo, and G. Chiari, " Moldraw: Molecular graphics on a personal computer.," Z. Kristallogr. 207, 9-23 (1993). 10.1524/zkri.1993.207.Part-1.9
    • (1993) Z. Kristallogr. , vol.207 , pp. 9-23
    • Ugliengo, P.1    Viterbo, D.2    Chiari, G.3
  • 50
    • 84872055206 scopus 로고    scopus 로고
    • Jmol program, see http://jmol.sourceforge.net/.
  • 51
    • 84872071578 scopus 로고    scopus 로고
    • Inkscape program, see http://www.inkscape.org/.
  • 52
    • 84872071262 scopus 로고    scopus 로고
    • Libreoffice suite, see http://www.libreoffice.org/.
  • 53
    • 0000374577 scopus 로고
    • The carbonate minerals
    • edited by V. C. Farmer (Mineralogical Society of America)
    • W. B. White, " The carbonate minerals.," in The Infrared Spectra of Minerals, edited by, V. C. Farmer, (Mineralogical Society of America, 1974), pp. 227-284.
    • (1974) The Infrared Spectra of Minerals , pp. 227-284
    • White, W.B.1
  • 54
    • 0000539468 scopus 로고
    • 3h, symmetry V: The origin of the splitting of the out-of-plane bending mode in carbonates and nitrates
    • 10.1016/0584-8539(71)80189-7
    • 3h, symmetry V: The origin of the splitting of the out-of-plane bending mode in carbonates and nitrates.," Spectrochim. Acta A 27, 1065-1072 (1971). 10.1016/0584-8539(71) 80189-7
    • (1971) Spectrochim. Acta A , vol.27 , pp. 1065-1072
    • Donoghue, M.1    Hepburn, P.H.2    Ross, S.D.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.