W@Si12 cluster as a potential sensor for CO and NO detection
1 College of Physics and Engineering, Henan University of Science and Technology - Luoyang 471003, PRC
2 Department of Physics, Zhejiang University - Hangzhou 310027, PRC
Received: 12 April 2015
Accepted: 6 July 2015
The adsorption of several common gas molecules on the W@Si12 cluster was investigated using density functional theory calculations in terms of geometric, energetic, and electronic properties to exploit its potential applications as gas sensors. It is found that the CO and NO molecules can be chemisorbed on the W@Si12 cluster with exothermic adsorption energy ( to ), and can lead to finite charge transfer. The electronic properties of the W@Si12 cluster present dramatic changes after the adsorption of the CO and NO molecules, especially its electric conductivity. However, the HCN, CO2, N2, O2, and H2O molecules are weakly physisorbed on the cluster, and do not induce significant change in electronic properties of the W@Si12 cluster. Thus, the W@Si12 cluster is expected to be a promising gas sensor for CO and NO detection.
PACS: 07.07.Df – Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing / 36.40.-c – Atomic and molecular clusters / 71.15.-m – Methods of electronic structure calculations
© EPLA, 2015