Abstract
Naica's gypsum crystals are a natural wonder thanks to their magnitude and diaphaneity, but they are susceptible to deterioration due to different climatic conditions. Through self-assembled hybrid systems, physical mechanisms for mineral growth and conservation were studied. Based on experimental data from gypsum crystals (CaSO4·2H2O) absorption models we created in the context of Density Functional Theory (DFT) in combination with PBE exchange-correlation functional. Van der Waals interactions, which had high relevance in discovering the most stable geometric configuration, were included. Results involve a systematic approach to bulk, surface, and hybrid assemblies of crystals and common pollutant such as CO2, CH4 and NO2. The inclusion of van der Waals interactions made it possible to obtain molecule-substrate bonds to compare against atomic bonds involved in the growth of the crystalline substrate. Binding energy results were consistent with physisorption interactions and revealed the adverse environmental effects on gypsum and bassanite crystals.
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