ArticleHeliyon2024
Structural and electronic properties of AgNPs adsorbed by glucose molecules determined using DFT theory.
Article in Heliyon, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In order to build and design stable molecular structures of α-D-glucose molecules after adding to a cluster of silver atoms, an optimization process was precisely carried out for α-D glucose/Ag3 molecule at low energy. The correlation between glucose molecule and silver atoms is evaluated by investigating configurational and electronic features of the named molecules by adopting the Density functional theory DFT using the hybrid B3LYP functional and 6-311+G∗ as a basis set for C, O, and H atoms, while LANL2DZ set for silver (Ag) atoms. Frequencies of vibrational modes are essential analyses that have been instrumental in understanding the IR spectra of studied molecules. These analyses enable the detection of the active groups along the spectrum chart including C-O-C, C=O, C-O, O-H, C-C and C-H peaks confirming the previous experimental findings. Another important finding is the energy gap (E
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