Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

Abstract

First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A chiral (4,1) carbon nanotube was found to become less metallic as the number of hydrogen cyanide molecules nearby increased. When there were a sufficient number of hydrogen cyanide molecules close to the nanotube, it became semiconducting. This metallic to semiconducting transformation of the nanotube was verified by analyzing its conductance and current as a function of the number of molecules of hydrogen cyanide present. The conductivity of the carbon nanotube was very high when no hydrogen cyanide molecules were present, but decreased considerably when even just a single hydrogen cyanide molecule approached the surface of the nanotube.

Carbon Nanotube Chemical Sensors

“…Srivastava et al reported the theoretical investigation of HCN binding on pristine CNTs. 650 In this study, HCN was found to physisorb weakly on the CNT sidewalls with negligible charge transfer. B-Doped CNTs, as investigated by Zhang et al computationally, demonstrate electron transfer from HCN to the CNTs with a much increased binding energy when compared to pristine CNTs.…”

“…Only a few examples of CNT-based cyanide sensors have been reported. Srivastava et al reported the theoretical investigation of HCN binding on pristine CNTs . In this study, HCN was found to physisorb weakly on the CNT sidewalls with negligible charge transfer.…”

Unique electron transport in ultrathin black phosphorene: Ab-initio study

“…In this quest different nanostructres are successfully explored to various toxic gases [27][28][29][30][31][32][33][34][35]. Sensitivity of black phoespheren for NH 3 and NO 2 have been checked out both for finite and periodic system.…”