Tawfik Sherif Abdulkader, Cui X Y, Ringer S P, Stampfl C
School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia.
Phys Chem Chem Phys. 2016 Aug 21;18(31):21315-21. doi: 10.1039/c6cp02249a. Epub 2016 Jul 18.
Based on density-functional theory and non-equilibrium Green's function calculations, we demonstrate that endohedral metallofullerenes (EMFs) are reactive to open-shell gases, and therefore have the potential application as selective open-shell gas sensors. The adsorption of eight gas species (CO, H2O, H2S, NO2, NO, SO2, O2 and NH3) on three EMFs (M@C60, M = Ca, Na and Sr) shows that the adsorption energies of the EMFs towards NO2 and NO are significantly higher than the closed-shell species. Moreover, the high selectivity appears relatively insensitive to the inserted metal atoms. The calculated current-voltage characteristics of gold-M@C60-gold structures (M = Ca, Na) show that the adsorption of NO2 leads to significant change in conductivity, suggesting a potential application as an EMF gas resistive sensing device.
基于密度泛函理论和非平衡格林函数计算，我们证明了内嵌金属富勒烯（EMF）对开壳层气体具有反应活性，因此具有作为选择性开壳层气体传感器的潜在应用价值。八种气体物种（CO、H₂O、H₂S、NO₂、NO、SO₂、O₂和NH₃）在三种EMF（M@C₆₀，M = Ca、Na和Sr）上的吸附表明，EMF对NO₂和NO的吸附能显著高于闭壳层物种。此外，高选择性对插入的金属原子相对不敏感。金-M@C₆₀-金结构（M = Ca、Na）的计算电流-电压特性表明，NO₂的吸附导致电导率发生显著变化，这表明其作为EMF气体电阻传感装置具有潜在应用价值。
