%A Zong-Liang Li(李宗良), Jun-Jie Bi(毕俊杰), Ran Liu(刘然), Xiao-Hua Yi(衣晓华), Huan-Yan Fu(傅焕俨), Feng Sun(孙峰), Ming-Zhi Wei(魏明志), Chuan-Kui Wang(王传奎) %T Gas-sensor property of single-molecule device: F2 adsorbing effect %0 Journal Article %D 2017 %J Chin. Phys. B %R 10.1088/1674-1056/26/9/098508 %P 98508-098508 %V 26 %N 9 %U {https://cpb.iphy.ac.cn/CN/abstract/article_119989.shtml} %8 2017-09-05 %X The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denoted as TADHA) possesses pronounced negative differential conductance (NDC) behavior at lower bias regime. The adsorption effects of F2 molecule on the current and NDC behavior of TADHA molecular junctions are studied by applying non-equilibrium Green's formalism combined with density functional theory. The numerical results show that the F2 molecule adsorbed on the benzene ring of TADHA molecule near the electrode can dramatically suppresses the current of TADHA molecular junction. When the F2 molecule adsorbed on the conjugated segment of 9,10-dihydroanthracene core of TADHA molecule, an obviously asymmetric effect on the current curves induces the molecular system showing apparent rectifier behavior. However, the current especially the NDC behavior have been significantly enlarged when F2 addition reacted with triple bond of TADHA molecule.