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

^(a) ylyong@haust.edu.cn

Received: 12 April 2015
Accepted: 6 July 2015

Abstract

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.