The M12N12 (M  =  Al, Ga) clusters as potential sensors for NO, NO2 and HCN detection. (24th January 2017)

• Record Type: Journal Article
• Authors: Cui, Hongling; Yong, Yongliang; Jiang, Huai; Yang, Liangwei; Wang, Shihao; Zhang, Gaojian; Guo, Menghui; Li, Xiaohong
• Is Part Of: Materials research express. Volume 4:Number 1(2017)
• Publication Date: 2017-01-24
• Subjects: nanostructure sensor -- M12N12 (M = Al -- Ga) clusters -- gas sensor -- density functional theory calculations; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/aa56a9
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: The geometries, energies and electronic properties of NO, NO2 and HCN molecules adsorption on the M12 N12 (M =Al, Ga) clusters have been studied by using density functional theory in order to find novel sensors for NO, NO2 and HCN detection. We find that the three molecules can be chemisorbed on the M12 N12 (M = Al, Ga) clusters with reasonable adsorption energies (−0.503 to −1.377 eV). It is clear that there are optimal charge transfers between the clusters and molecules. The HOMO-LUMO gaps of the M12 N12 clusters are very sensitive to the presence of the NO, NO2 and HCN molecules. Due to the reasonable adsorption energies and the changes of electronic properties accompanied with the apparent charge transfer, the M12 N12 (M = Al, Ga) clusters are potentially good NO, NO2 and HCN sensors.