C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection. Issue 92 (19th September 2016)

• Record Type: Journal Article
• Authors: Yong, Yongliang; Lv, Shijie; Zhang, Ruizhou; Zhou, Qingxiao; Su, Xiangying; Li, Tongwei; Cui, Hongling
• Is Part Of: RSC advances. Volume 6:Issue 92(2016)
• Page Start: 89080
• Page End: 89088
• Publication Date: 2016-09-19
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra17834k
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The C54 Si6 heterofullerene can be expected to be an excellent gas sensor for CO, NO, and HCN detection. Abstract : The adsorption of CO, NO, and HCN molecules on the C54 Si6 heterofullerene is investigated on the basis of density functional theory calculations to exploit its potential applications as a gas sensor. The C54 Si6 heterofullerene has two highly stable isomers (named isomer-1 and isomer-2 ). We find that the toxic CO, NO, and HCN molecules are chemically adsorbed on isomer-1 with moderate adsorption energies and apparent charge transfer. The electronic properties of isomer-1 are significantly influenced by the CO, NO, and HCN adsorption, especially its electric conductivity. The recovery time of the isomer-1 sensor for CO, NO, and HCN at room temperature is estimated to be short due to the medium (optimal) adsorption energies, indicating that isomer-1 ( i.e. the most stable configuration) of C54 Si6 heterofullerene should be a good CO, NO, and HCN sensor. Similar analysis indicates that the isomer-2 of C54 Si6 heterofullerene is a potential efficient gas sensor for NO detection.