Mokkath Junais Habeeb
Quantum Nanophotonics Simulations Lab, Department of Physics, Kuwait College of Science and Technology, Doha Area, 7th Ring Road, Kuwait City P.O. Box 27235, Kuwait.
Nanomaterials (Basel). 2022 Apr 25;12(9):1460. doi: 10.3390/nano12091460.
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.
碳酸钙在控制海洋化学、生物矿化和石油生产等方面起着核心作用，仅举几例。在这项工作中，我们使用带有半经验色散校正的密度泛函理论以及采用塔姆-丹科夫近似的简化含时密度泛函理论，研究了直链醇（乙醇和戊醇）分子吸附对方解石（10.4）表面光学性质的影响。我们的结果表明，乙醇和/或戊醇分子在方解石（10.4）表面形成了有序的单分子层（通过它们的羟基，碳链直立伸出）。此外，我们在光吸收光谱和圆二色光谱中发现了有趣的调制现象。特别是，后者是分子吸附的方解石（10.4）表面独特的光学指纹。我们的研究结果为方解石基体系在原子水平上的结构和光学特征提供了有用的见解。
