Single and double silicon decoration of fullerene C-60 and single walled carbon nanotubes for adsorption and detection of TNT

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.