Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/1547
Title: Investigation of detection and adsorption properties of beta-propiolactone with silicon and aluminum doped fullerene C-60 using density functional theory
Authors: Parlak, Cemal
Tepe, Mustafa
Bağlayan, Özge
Alver, Özgür
Keywords: Adsorption
Sensitivity
Surface interaction
DFT
Issue Date: 2021
Publisher: Elsevier
Abstract: 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.
URI: https://doi.org/10.1016/j.molstruc.2020.128346
https://hdl.handle.net/20.500.13087/1547
ISSN: 0022-2860
1872-8014
Appears in Collections:Fizik Bölümü Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu

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