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Adsorption of gas molecules on a manganese phthalocyanine molecular device and its possibility as a gas sensor†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-12-19 00:00:00 , DOI: 10.1039/c7cp06760g Dongqing Zou 1, 2, 3, 4, 5 , Wenkai Zhao 5, 6, 7, 8 , Bin Cui 1, 2, 3, 4, 5 , Dongmei Li 1, 2, 3, 4, 5 , Desheng Liu 1, 2, 3, 4, 5
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-12-19 00:00:00 , DOI: 10.1039/c7cp06760g Dongqing Zou 1, 2, 3, 4, 5 , Wenkai Zhao 5, 6, 7, 8 , Bin Cui 1, 2, 3, 4, 5 , Dongmei Li 1, 2, 3, 4, 5 , Desheng Liu 1, 2, 3, 4, 5
Affiliation
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A theoretical investigation of the gas detection performance of manganese(II) phthalocyanine (MnPc) molecular junctions for six different gases (NO, CO, O2, CO2, NO2, and NH3) is executed through a non-equilibrium Green's function technique in combination with spin density functional theory. Herein, we systematically studied the adsorption structural configurations, the adsorption energy, the charge transfer, and the spin transport properties of the MnPc molecular junctions with these gas adsorbates. Remarkably, NO adsorption can achieve an off-state of the Mn spin; this may be an effective measure to switch the molecular spin. In addition, our results indicate that by measuring spin filter efficiency and the changes in total current through the molecular junctions, the CO, NO, O2, and NO2 gas molecules can be detected selectively. However, the CO2 and NH3 gas adsorptions are difficult to be detected due to weak van der Waals interaction between these two gases and central Mn atom. Our findings provide important clues to the application of nanosensors for highly sensitive and selective based on MnPc molecular junction systems.
中文翻译：
气体酞菁锰分子装置上的气体分子吸附及其作为气体传感器的可能性†
锰（II）酞菁（MnPc）分子结对六种不同气体（NO，CO，O 2，CO 2，NO 2和NH 3）的气体检测性能的理论研究）是通过非平衡格林函数技术结合自旋密度泛函理论执行的。在这里，我们系统地研究了这些气体吸附物的MnPc分子结的吸附结构构型，吸附能，电荷转移和自旋输运性质。值得注意的是，NO吸附可实现Mn自旋的关闭状态。这可能是改变分子自旋的有效措施。此外，我们的结果表明，通过测量自旋滤波器的效率和通过分子结的总电流的变化，可以选择性地检测到CO，NO，O 2和NO 2气体分子。但是，CO 2和NH 3由于这两种气体与中心Mn原子之间的范德华相互作用弱，因此很难检测到气体吸附。我们的发现为基于MnPc分子结系统的高灵敏度和高选择性纳米传感器的应用提供了重要线索。
更新日期：2017-12-19
中文翻译：
气体酞菁锰分子装置上的气体分子吸附及其作为气体传感器的可能性†
锰（II）酞菁（MnPc）分子结对六种不同气体（NO，CO，O 2，CO 2，NO 2和NH 3）的气体检测性能的理论研究）是通过非平衡格林函数技术结合自旋密度泛函理论执行的。在这里，我们系统地研究了这些气体吸附物的MnPc分子结的吸附结构构型，吸附能，电荷转移和自旋输运性质。值得注意的是，NO吸附可实现Mn自旋的关闭状态。这可能是改变分子自旋的有效措施。此外，我们的结果表明，通过测量自旋滤波器的效率和通过分子结的总电流的变化，可以选择性地检测到CO，NO，O 2和NO 2气体分子。但是，CO 2和NH 3由于这两种气体与中心Mn原子之间的范德华相互作用弱，因此很难检测到气体吸附。我们的发现为基于MnPc分子结系统的高灵敏度和高选择性纳米传感器的应用提供了重要线索。
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