2020
DOI: 10.5194/ejm-32-311-2020
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Structure and theoretical infrared spectra of OH defects in quartz

Abstract: Abstract. The infrared spectra of natural quartz, and synthetic quartz produced in conditions relevant to natural environments, generally contain some association of OH-stretching absorption bands at 3596, 3585, 3483, 3431, 3379 and 3313 cm−1, and/or a broad band at ∼ 3400 cm−1. In this study, a series of OH-bearing defects has been theoretically investigated from first principles within the density functional theory framework. The optimized structure, infrared spectroscopic properties and relative energy of d… Show more

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Cited by 25 publications
(50 citation statements)
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“…5). Similar correlations with a smaller theoretical overestimation of experimental frequencies, ranging from 14 to 50 cm −1 , have been observed in previous theoretical studies of OH defects in quartz (Jollands et al, 2020) and diopside (Balan et al, 2020). However, it should be noted that the small difference between the theoretical and observed frequencies mostly results from a systematic cancelation between the use of GGA and the neglect of anharmonicity in the determination of theoretical frequencies (Balan et al, 2007;Finnochi et al, 2008).…”
Section: Interpretation Of the Experimental Spectra Of Doped Corundumsupporting
confidence: 88%
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“…5). Similar correlations with a smaller theoretical overestimation of experimental frequencies, ranging from 14 to 50 cm −1 , have been observed in previous theoretical studies of OH defects in quartz (Jollands et al, 2020) and diopside (Balan et al, 2020). However, it should be noted that the small difference between the theoretical and observed frequencies mostly results from a systematic cancelation between the use of GGA and the neglect of anharmonicity in the determination of theoretical frequencies (Balan et al, 2007;Finnochi et al, 2008).…”
Section: Interpretation Of the Experimental Spectra Of Doped Corundumsupporting
confidence: 88%
“…The properties of OH defects in corundum were theoretically investigated using the same approach and numerical parameters as in Jollands et al (2020) and Balan et al (2020). The defect modeling was performed within the density functional theory (DFT) framework using the generalized gradient approximation (GGA) to the exchange-correlation functional as proposed by Perdew, Burke and Ernzerhof (PBE functional;Perdew et al, 1996).…”
Section: Methodsmentioning
confidence: 99%
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“…In this respect, the interplay between the occurrence of partial solid solutions, the presence of trace elements and the incorporation of OH groups cannot be tackled using only quantum-mechanical models which are intrinsically size-limited. In the same line, it could be hazardous to directly extrapolate the present results to pyroxenes with more complex chemical compositions, such as augite (Skogby, 2006) or omphacite (Koch-Müller et al, 2004;Katayama et al, 2006). These systems would deserve additional experimental and theoretical work, among which are low-temperature infrared spectroscopic measurements on experimental samples and advanced theoretical modelings enabling a more efficient sampling of the configurational space in large systems.…”
Section: Discussionmentioning
confidence: 96%
“…The 1 : 1 correlation has been obtained only using models (5), 7and 2 coefficients of 125 000 and 100 000 cm −2 L (mol H 2 O) −1 , respectively. On the experimental side, significant differences of absorption coefficients have been reported for omphacite and augite by Katayama et al (2006) and Bell et al (1995) (83400 vs. 38300 cm −2 L (mol H 2 O) −1 , respectively) despite a moderate variation in average stretching frequencies (3475 vs. 3540 cm −1 , respectively). Accordingly, the present results suggest that improvements in water quantification would require a proper identification of the defects related to the observed bands and the establishment of proper site-specific OH absorption coefficients, as previously done, for example, for olivine (Kovács et al, 2010).…”
Section: General Properties Of Oh-bearing Defects In Diopsidementioning
confidence: 98%