Vibrational properties of isotopically enriched materials: the case of calcite

Poduska, Kristin M. and Xu, Ben and Kronik, Leeor and Hirsch, Anna (2018) Vibrational properties of isotopically enriched materials: the case of calcite. RSC Advances, 8. pp. 33985-33992. ISSN 2046-2069

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Abstract

Isotope enrichment is widely used to affect atomic masses, facilitating data acquisition and peak assignments in experiments such as nuclear magnetic resonance and infrared spectroscopy. It is also used for elucidating the origin of weak features in systems where natural isotopic abundances are low. However, it is not possible to always know a priori precisely how vibrational modes change for arbitrary levels of isotopic substitution. Here, we examine this issue by presenting a joint experimental and theoretical study for the important case of 13C isotope substitution effects on the infrared spectra of calcite. By systematically varying the 13C : 12C ratio, we find that the relative positions and intensities of infrared-active vibrational modes can vary, in a non-linear and mode-dependent fashion, with minority isotope content and proximity. This allows us to determine the origin of weak spectral features due to the natural abundance of isotopes and to show that even relatively low levels of substitution are not necessarily within the “dilute limit,” below which isotopic substitutions do not interact.

Item Type: Article
URI: http://research.library.mun.ca/id/eprint/13584
Item ID: 13584
Additional Information: Open Access article. Has supplementary PDF.
Department(s): Science, Faculty of > Physics and Physical Oceanography
Date: 3 October 2018
Date Type: Publication
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