C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection

The adsorption of CO, NO, and HCN molecules on the C54Si6 heterofullerene is investigated on the basis of density functional theory calculations to exploit its potential applications as a gas sensor. The C54Si6 heterofullerene has two highly stable isomers (named isomer-1 and isomer-2). We find that...

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Veröffentlicht in:	RSC advances 2016-01, Vol.6 (92), p.89080-89088
Hauptverfasser:	Yong, Yongliang, Lv, Shijie, Zhang, Ruizhou, Zhou, Qingxiao, Su, Xiangying, Li, Tongwei, Cui, Hongling
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Density functional theory Electrical conductivity Gas sensors Isomers Mathematical analysis Optimization Sensors
Online-Zugang:	Volltext
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