2024
DOI: 10.1038/s41598-024-64698-x
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Molecular modeling analysis for functionalized graphene/sodium alginate composite

Hanan Elhaes,
Asmaa Ibrahim,
Osama Osman
et al.

Abstract: This study examined the functionalization of graphene with easily ionizable elements, such as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to highlight its potential for biomedical applications. Utilizing Density Functional Theory (DFT), the research comprehensively investigated the structural, electronic, and spectroscopic properties of these graphene-based composites. The electronic properties of functionalized graphene were investigated using DFT at the B3LYP/6-31G(d,p… Show more

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