First principles study on the potential of functionalized porous silicon to capture adverse agents to human health: The role played by the interface interactions
Por:
Diaz-Rodriguez, T. G., Celaya, Christian A., Muniz, Jesus
Publicada:
1 ene 2023
Resumen:
Porous Silicon (PSi) is an ideal material to build biosensors due to its
large surface area and biocompatibility. However, it lacks of
selectivity. By adhering bilayer lipids, active sites are added for
vital biochemical processes. Such processes are promoted by different
proteins, which aid to detect pollutants and drugs, among other. The
present work is a systematic theoretical study at the density functional
theory level on PSi models, functionalized with -H and -OH. Several
concentrations of such functional groups were assessed at the pores to
elucidate the reactivity via Fukui indexes of electrophilic and
nucleophilic attack. The
1,2-dimyristoyl-sn-glycero-3-phospho-choline(DMPC) lipid was used as a
probe system to interact with the PSi. The attraction was evaluated as
electrostatic with a van der Waals contribution. The adsorption was
highly selective to the degree of function-alization at the pore. The
PSi facets (100) and (001) showed different mechanisms of interaction
with the DMPC lipid. The theoretical absorption spectra addressed that
the DMPC lipid could be identified with intensity vari-ations coming
from the degree of functionalization at the pore, which may be further
rationalized experimen-tally. The present methodology may aid to tailor
novel materials to capture and identify adverse agents present in the
environment.
Filiaciones:
Diaz-Rodriguez, T. G.:
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Celaya, Christian A.:
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Muniz, Jesus:
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Priv Xochicalco S-N, Temixco 62580, Morelos, Mexico
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