Controlling spin off state by gas molecules adsorption on metal-phthalocyanine molecular junctions and its possibility of gas sensor |
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Authors: | Wenkai Zhao Dongqing Zou Zhaopeng Sun Yongjiang Yu Chuanlu Yang |
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Institution: | 1. School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, People''s Republic of China;2. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People''s Republic of China |
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Abstract: | Employing Green's function (GF) technique in combination with spin-polarized density functional theory (DFT), we study the electronic structure and magnetic properties of metal phthalocyanine (MPc) (M?=?Mn, Fe, Co, Ni, Cu, Zn) with or without four different gas molecules (NO, CO, O2 and NO2) adsorbing on the M atom of MPc molecule. The corresponding stable adsorption structural configurations and transport properties of MPc molecular junctions are also investigated. Our results indicate that the magnetic moment of MPc for M?=?Mn, Fe and Co can be modified by the specific gas molecule adsorption, which is mainly ascribed to competitive relation of HOMO-LUMO Gap and Hund's rules. However, for M?=?Ni, Cu and Zn, it is difficult to detect gas molecule because the interaction of M atom and these gases is most of weak van der Waals interaction. Remarkably, the spin of MPc molecule can be switched to a magnetic off-state by specific gas absorption, giving rise to a potential application on controllable spintronic devices. In addition, CO, NO, O2 and NO2 gas molecules can be detected selectively by measuring spin filter efficiency of these MPc molecular junctions. On the basis of our results, MPc (M?=?Mn, Fe, Co) molecular junctions can be considered as a promising nanosensor device to detect individual gas molecules. |
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Keywords: | Molecular electronics Spin transport properties Spin filter efficiency Green's function Molecular sensors |
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