Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.13087/1543
Title: Single and double silicon decoration of fullerene C-60 and single walled carbon nanotubes for adsorption and detection of TNT
Authors: Parlak, Cemal
Alver, Özgür
Keywords: Silicon doped nano-systems
Adsorption
Detection
DFT
TNT
NBO
Issue Date: 2019
Publisher: Elsevier
Abstract: Detection of 2,4,6-Trinitrotoluene (TNT) appears as an important issue regarding the public safety. In this search, the sensor applications of silicon doped fullerene C-60 and single walled carbon nanotubes (SWCNTs) were examined based on the density functional theory (DFT). Single and double silicon decoration procedures were applied to see the effect of the strength of the interaction and possible sensing capacity of the examined nano-systems. It was observed that adsorption, stability and reactivity of the examined systems strongly depend on the interaction site of TNT molecule and the positions and the numbers of doped silicon atoms on the C-60 and SWCNT surface. (C) 2019 Elsevier B.V. All rights reserved.
URI: https://doi.org/10.1016/j.molstruc.2019.126881
https://hdl.handle.net/20.500.13087/1543
ISSN: 0022-2860
1872-8014
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu
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