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Atomic Structure of Dissolved Carbon in Enstatite: Raman Spectroscopy and Quantum Chemical Calculations of NMR Chemical Shift
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 Title & Authors
Atomic Structure of Dissolved Carbon in Enstatite: Raman Spectroscopy and Quantum Chemical Calculations of NMR Chemical Shift
Kim, Eun-Jeong; Lee, Sung-Keun;
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Atomistic origins of carbon solubility into silicates are essential to understand the effect of carbon on the properties of silicates and evolution of the Earth system through igneous and volcanic processes. Here, we investigate the atomic structure and NMR properties of dissolved carbon in enstatite using Raman spectroscopy and quantum chemical calculations. Raman spectrum for enstatite synthesized with 2.4. wt% of amorphous carbon at 1.5 GPa and shows vibrational modes of enstatite, but does not show any vibrational modes of or . The result indicates low solubility of carbon into enstatite at a given pressure and temperature conditions. Because NMR chemical shift is sensitive to local atomic structure around carbon and we calculated NMR chemical shielding tensors for C substituted enstatite cluster as well as molecular using quantum chemical calculations to give insights into NMR chemical shifts of carbon in enstatite. The result shows that NMR chemical shift of is 125 ppm, consistent with previous studies. Calculated NMR chemical shift of C is ~254 ppm. The current calculation will alllow us to assign potential NMR spectra for the enstatite dissolved with carbon and thus may be useful in exploring the atomic environment of carbon.
Carbon dioxide;;NMR chemical shift;quantum chemical caculations;solubility of carbon into earth materials;
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양자화학계산을 이용한 Si-O 결합길이가 MgSiO3 페로브스카이트의 X-선 Raman 산란 스펙트럼에 미치는 영향에 대한 연구,이유수;이성근;

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Quantum Chemical Calculations of the Effect of Si-O Bond Length on X-ray Raman Scattering Features for MgSiO3Perovskite, Journal of the Mineralogical Society of Korea, 2014, 27, 1, 1  crossref(new windwow)
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