Experimental and theoretical study of the vibrational properties of diaspore (α-AlOOH)
Source abstract
Abstract
Vibrational properties of diaspore, a-AlOOH, have been re-investigated using room-temperature singlecrystal Raman spectroscopy and low-temperature powder infrared (IR) transmission spectroscopy. First-principles harmonic calculations based on density functional theory provide a convincing assignment of the major Raman peaks and infrared absorption bands. The large width of the Raman band related to OH stretching modes is ascribed to mode-mode anharmonic coupling due to medium-strength H-bonding. Additional broadening in the powder IR spectrum arises from depolarization effects in powder particles. The temperature dependence of the IR spectrum provides a further insight into the anharmonic properties of diaspore. Based on their frequency and temperature behavior, narrow absorption features at *2,000 cm-1 and anti-resonance at *2,966 cm-1 in the IR spectrum are interpreted as overtones of fundamental bending bands.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: High-pressure geophysics and materials · Solid-state spectroscopy and crystallography · Thermal Expansion and Ionic Conductivity
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Balan E, Saitta AM, Mauri F, Calas G (2001) First-Principles modeling of the infrared spectrum of kaolinite. Am Mineral 86:1321–133010.2138/am-2001-11-1201 ↗
2. Balan E, Saitta AM, Mauri F, Lemaire C, Guyot F (2002) First-principles calculation of the infrared spectrum of lizardite. Am Mineral 87:1286–129010.2138/am-2002-1003 ↗
3. Balan E, Lazzeri M, Morin G, Mauri F (2006) First-Principles study of the OH-stretching modes of gibbsite. Am Mineral 91:115–11910.2138/am.2006.1922 ↗
4. Balan E, Lazzeri M, Delattre S, Meheut M, Refson K, Winkler B (2007) Anharmonicity of inner-OH stretching modes in hydrous phyllosilicates: assessment from first-principles frozen-phonon calculations. Phys Chem Miner 34:621–62510.1007/s00269-007-0176-4 ↗
5. Balan E, Refson K, Blanchard M, Delattre S, Lazzeri M, Ingrin J, Mauri F, Wright K, Winkler B (2008a) Theoretical infrared absorption coefficient of OH groups in minerals. Am Mineral 93:950–95310.2138/am.2008.2889 ↗
6. Balan E, Blanchard M, Hochepied J-F, Lazzeri M (2008b) Surface modes in the infrared spectrum of hydrous minerals: the OH stretching modes of bayerite. Phys Chem Miner 35:279–28510.1007/s00269-008-0221-y ↗
7. Balan E, Delattre S, Guillaumet M, Salje EKH (2010) Low-temperature infrared spectroscopic study of OH stretching modes in kaolinite and dickite. Am Mineral 95:1257–126610.2138/am.2010.3447 ↗
8. Balan E, Delattre S, Roche D, Segalen L, Morin G, Guillaumet M, Blanchard M, Lazzeri M, Brouder C, Salje EKH (2011) Line-broadening effects in the powder infrared spectrum of apatite. Phys Chem Miner 38:111–12210.1007/s00269-010-0388-x ↗
9. Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P (2001) Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys 73:515–56110.1103/RevModPhys.73.515 ↗
10. Bernard S, Beyssac O, Benzerara K (2008) Raman mapping using advanced line-scanning systems: geological applications. Appl Spec 62:1180–118810.1366/000370208786401581 ↗
11. Brüesch P (1983) Phonons: theory and experiment I. Springer, Verlag
12. Busing WR, Levy HA (1958) A single crystal neutron diffraction study of diaspore, AlO(OH). Acta Crystallogr 11:798–80310.1107/S0365110X58002243 ↗
13. Damen TC, Porto SPS, Tell B (1966) Raman effect in zinc oxide. Phys Rev 142:570–57410.1103/PhysRev.142.570 ↗
14. Demichelis R, Noel Y, Civalleri B, Roetti C, Ferrero M, Dovesi R (2007) The vibrational spectrum of α-AlOOH diaspore: an ab initio study with the CRYSTAL code. J Phys Chem B 111:9337–934610.1021/jp072501d ↗
15. Digne M, Sautet P, Raybaud P, Toulhoat H, Artacho E (2002) Structure and stability of aluminum hydroxides: a theoretical study. J Phys Chem B 106:5155–516210.1021/jp014182a ↗
16. Fano U (1961) Effects of configuration interaction on intensities and phase shifts. Phys Rev 124:186610.1103/PhysRev.124.1866 ↗
17. Feenstra A, Wunder B (2002) Dehydration of diasporite to corundite in nature and experiment. Geology 30:119–12210.1130/0091-7613(2002)030<0119:DODTCI>2.0.CO;2 ↗
18. Friedrich A, Wilson DJ, Haussühl E, Winkler B, Morgenroth W, Refson K, Milmnan V (2007a) High pressure properties of diaspore. Phys Chem Miner 34:145–15710.1007/s00269-006-0135-5 ↗
19. Friedrich A, Haussühl E, Boehler R, Morgenroth W, Juarez-Arellano EA, Winkler B (2007b) Single-crystal structure refinement of diaspore at 50 GPa. Am Mineral 92:1640–164410.2138/am.2007.2549 ↗
20. Fritsch E, Morin G, Bedidi A, Bonnin D, Balan E, Caquineau S, Calas G (2005) Transformation of haematite and Al-poor goethite to Al-rich goethite and associated yellowing in a ferralitic clay soil profile of the middle Amazon basin (Manaus, Brazil). Eur J Soil Sci 56:575–58810.1111/j.1365-2389.2005.00693.x ↗
21. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni 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 AP, Smogunov A, Umari P, Wentzcovitch RM (2009) Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Mat 21:39550210.1088/0953-8984/21/39/395502 ↗
22. Henri-Rousseau O, Blaise P (1999) Anharmonic effects on theoretical IR line shapes of H-bonds. Chem Phys 250:249–26510.1016/S0301-0104(99)00316-X ↗
23. Hill RJ (1979) Crystal structure refinement and electron density distribution in diaspore. Phys Chem Miner 5:179–20010.1007/BF00307552 ↗
24. Holland TJB, Powell R (1998) An internally consistent thermodynamic data set for phases of petrological interest. J Metam Geol 16:309–34310.1111/j.1525-1314.1998.00140.x ↗
25. Kohler T, Armbruster T, Libowitzky E (1997) Hydrogen bonding and Jahn-Teller distorsion in groutite, α-MnOOH, and manganite, γ-MnOOH and their relations to the manganese dioxides ramsdellite and pyrolusite. J Solid State Chem 133:486–50010.1006/jssc.1997.7516 ↗
26. Kolesova VA, Ryskin YI (1962) Infrared absorption spectra of diaspore (α-AlOOH). Boehmite (γ-AlOOH) and GaOOH. J Struct Chem 3:656–65910.1007/BF00744126 ↗
27. Lazzeri M, Mauri F (2003) First-principles calculation of vibrational Raman spectra in large xystems: Signature of xmall rings in crystalline SiO2. Phys Rev Let 90:0364110.1103/PhysRevLett.90.036401 ↗
28. Libowitzky E (1999) Correlation of OH stretching frequencies and O-H.O hydrogen bond length in minerals. Mh Chem 130:1047–1059
29. Maréchal Y, Bratos S (1978) Infrared and Raman spectra of hydrogen bonded liquids. Effect of electrical anharmonicity on profiles of hydrogen stretching bands. J Chem Phys 68:182510.1063/1.435901 ↗
30. Maréchal Y, Witkowski A (1968) Infrared spectra of H-bonded systems. J Chem Phys 48:369710.1063/1.1669673 ↗
31. Méheut M, Lazzeri M, Balan E, Mauri F (2010) First-principles calculation of H/D isotopic fractionation between hydrous minerals and water. Geochim Cosmochim Acta 74:3874–388210.1016/j.gca.2010.04.020 ↗
32. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
33. Rosso K, Rustad JR (2001) Stuctures and energies of AlOOH and FeOOH polymorphs from plane wave pseudopotential calculations. Am Miner 86:312–31710.2138/am-2001-2-314 ↗
34. Ruan HD, Frost RL, Kloprogge JT (2001) Comparison of Raman spectra in characterizing gibbsite, bayerite, diaspore and boehmite. J Raman Spectrosc 32:745–75010.1002/jrs.736 ↗
35. Ruan HD, Frost RL, Kloprogge JT, Duong L (2002) Far-infrared spectroscopy of alumina phases. Spectrochimica Acta Part A 58:265–27210.1016/S1386-1425(01)00532-7 ↗
36. Safarik DJ, Salje EKH, Lashley JC (2010) Spectral analysis of Resonance Ultrasonic Spectroscopy: Kramers–Kronig analysis, Fano profiles, and the case of precursor softening in SnTe:Cr. Appl Phys Lett 97:11190710.1063/1.3489376 ↗
37. Salje EKH, Bismayer U (1997) Hard mode spectroscopy: the concept and applications. Phase Transitions 63:1–7510.1080/01411599708228789 ↗
38. Salje EKH, Wruck B, Marais S (1991) Order parameter saturation at low temperatures -numerical results for displacive and O/D systems. Ferroelectrics 124:185–18810.1080/00150199108209435 ↗
39. Salje EKH, Carpenter MA, Malcherek T, Boffa Balaran T (2000) Autocorrelation analysis of infrared spectra from minerals. Eur J Miner 12(3):503–51910.1127/0935-1221/2000/0012-0503 ↗
40. San Juan-Farfan RE, Bayarjargal L, Winkler B, Haussühl E, Avalos-Borja M, Refson K, Milman V (2011) Pressure dependence of the lattice dynamics of diaspore, α-AlO(OH), from Raman spectroscopy and density functional perturbation theory. Phys Chem Miner 38:693–70010.1007/s00269-011-0442-3 ↗
41. Schlüter J, Klaska KH, Adiwidjaja G, Gebbard G (2003) Tsumgallite, GaO(OH), a new mineral from the Tsumeb mine, Tsumeb, Namibia. Neues Jb Mineral Mh 11:521–52710.1127/0028-3649/2003/2003-0521 ↗
42. Schwarzmann E, Marsmann H (1966) Zur deutung der IR-spektrenfester hydroxyde mit wasserstoffbrückenbindung. Naturwiss 53:349–35210.1007/BF00621864 ↗
43. Schwarzmann E, Sparr H (1969) Die wasserstoffbrückenbindung in hydroxyden mit diasporstruktur. Z Naturforschg 24B:8–1110.1515/znb-1969-0105 ↗
44. Scott JF (1974) Soft-mode spectroscopy: experimental studies of structural phase transitions. Rev Mod Phys 46:83–12810.1103/RevModPhys.46.83 ↗
45. Serna CJ, Ocana M, Iglesias JE (1987) Optical properties of α-Fe2O3 microcrystals in the infrared. J Phys C Solid State Phys 20:473–48410.1088/0022-3719/20/3/017 ↗
46. Stegmann C, Vivien D, Mazières C (1973) Etude des mode de vibration des oxyhydroxydes d’aluminium boehmite et diaspore. Spectrochimica Acta 29A:1653–166310.1016/0584-8539(73)80115-1 ↗
47. Trolard F, Tardy Y (1987) The stabilities of gibbsite, boehmite, aluminous goethites and aluminous hematites in bauxites, ferricretes and laterites as a function of water activity, temperature and particle size. Geochimica and Cosmochimica Acta 51:945–95710.1016/0016-7037(87)90107-4 ↗
48. Valeton I (1972) Bauxites. Developments in soil science. Elsevier, Amsterdam
49. Winkler B, Hytha M, Pickard C, Milman V, Warren M, Segall M (2001) Theoretical bonding in diaspore. Eur J Mineral 13:343–34910.1127/0935-1221/01/0013-0343 ↗
50. Winkler B, Friedrich A, Wilson DJ, Haussühl E, Refson K, Milman V (2008) Dispersion relation of an OH-stretching vibration from inelastic X-ray scattering. Phys Rev Lett 101:06550110.1103/PhysRevLett.101.065501 ↗
51. Yagil Y, Baudenbacher F, Zhang M, Birch JR, Kinder H, Salje EKH (1995) Optical properties of YBa2Cu3O7-d thin films. Phys RevB 52:15582–1559110.1103/PhysRevB.52.15582 ↗
52. Zhang M, Salje EKH, Carpenter MA, Wang JY, Groat LA, Lager GA, Wang L, Beran A, Bismayer U (2007) Temperature dependence of IR absorption of hydrous/hydroxylspecies in minerals and synthetic materials. Am Mineral 92:1502–151710.2138/am.2007.2586 ↗