Abstract
Boron-doped (B-doped) single-walled (8, 0) carbon nanotubes (SWCNTs) are investigated using density functional theory (DFT) calculations as sensor models to detect the presence of cyanides, such as hydrogen cyanide (HCN) and cyanogen chloride (CNCl). Comparing the results of the intrinsic SWCNTs with HCN and CNCl, we discover that B-doped SWCNTs present a high sensitivity to the gaseous cyanide molecules, which is indicated by optimized geometry and electronic properties of these systems. On the basis of calculated results, we call attention to the fact that B-doped SWCNTs would be potential candidates for the detection of gaseous cyanide molecules. The present results provide guidance to experimental scientists in developing CNT-based chemical sensors.
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