Investigation of detection and adsorption properties of β-propiolactone with silicon and aluminum doped fullerene C60 using density functional theory

beta-propiolactone (BPL) appears as an important element of many medicinal applications particularly in the production of vaccines. Since it also shows some carcinogenic properties, the controlled usage of BPL in every step of the production of new substances extra attention must be paid. In this work, based on the density functional theory (DFT), the adsorption properties of BPL between silicon/aluminum doped fullerenes were examined. The results of the investigations showed that aluminum doped fullerenes more strongly interacts with BPL and the water media as solvent strongly effects the charge mobility of the examined system leading different level of sensitivity to the presence of BPL of the examined fullerene cages. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

This study examined the adsorption properties of BPL between silicon/aluminum doped fullerenes using density functional theory (DFT). The results showed that aluminum doped fullerenes have stronger interactions with BPL, and the presence of water as a solvent significantly impacts the charge mobility of the system being studied.