Carbon nanocone as an electronic sensor for HCl gas: Quantum chemical analysis. (December 2016)

• Record Type: Journal Article
• Authors: Vessally, E.; Behmagham, F.; Massoumi, B.; Hosseinian, A.; Edjlali, L.
• Is Part Of: Vacuum. Volume 134(2016)
• Page Start: 40
• Page End: 47
• Publication Date: 2016-12
• Subjects: Nanocone -- Sensor -- Computational study -- Hydrogen chloride; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2016.09.019
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: Investigating the electronic sensitivity, the adsorption of an HCl molecule on the exterior and interior surface of a carbon nanocone (CNC) was studied using density functional theory calculations. The HCl adsorption on the exterior surface of CNC is energetically more favorable than that in the interior surface. The adsorption energy of the most stable configuration is about −3.22 kcal/mol and the electronic properties of CNC is not sensitive to HCl. Replacing an apex C atom of the CNC with B or Al atom improves the reactivity, but does not significantly change the sensitivity to HCl. This molecule interacts with the B- and AlCNC through hydrogen and π-hole bond formations. Following experimental works, the HCl interaction with a CNC, functionalized with COOC5 H4 N group, was explored, indicating that its electrical conductivity is significantly changed in the presence of HCl and might be used in HCl sensors. Graphical abstract: It is found that the CNCCOOC5 H4 N may generate an electronic signal in the presence of HCl molecules. Highlights: Potential application of a carbon nanocone (CNC) as a sensor for HCl molecules is studied. Sensitivity of CNC does not significantly increases by conventional B or Al doping process. CNC functionalized by COOC5 H4 N can detect HCl, generating an electronic signal.