Journal
NANOMATERIALS
Volume 12, Issue 9, Pages -Publisher
MDPI
DOI: 10.3390/nano12091460
Keywords
adsorption; calcite; DFT; TD-DFT
Categories
Funding
- Kuwait Foundation for the Advancement of Sciences [PR18-14SC-04]
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In this study, the impact of the adsorption of ethanol and pentanol molecules on the optical properties of a calcite surface was investigated using density functional theory. The formation of a well-ordered monolayer and modulations in the photoabsorption spectra and circular dichroism spectra were observed. These findings provide valuable insights into the structural and optical features of calcite-based systems at the atomic level.
Calcium carbonate plays a central role in controlling the chemistry of the oceans, biomineralization and oil production, to name a few. In this work, using density functional theory with semiempirical dispersion corrections and simplified TD-DFT using Tamm-Dancoff approximation, we investigated the impact of the adsorption of straight chain alcohol (ethanol and pentanol) molecules on the optical properties of a calcite (10.4) surface. Our results show that ethanol and/or pentanol molecules form a well-ordered monolayer (through their hydroxyl group with carbon chains sticking away in a standing-up position) on the calcite (10.4) surface. Additionally, we found intriguing modulations in the photoabsorption spectra and circular dichroism spectra. In particular, the latter was a unique optical fingerprint for a molecule-adsorbed calcite (10.4) surface. Our findings provide useful insights into the structural and optical features of calcite-based systems at the atomic level.
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