含氟金属酞菁的电子输运性质
Electronic transport properties of (fluorinated) metal phthalocyanine
摘要：
在局域密度近似下，采用密度泛函理论研究了金属酞菁（MPc）和F $_{16}$ MPc（M = Sc，Ti，V，Cr，Mn，Fe，Co，Ni，Cu，Zn和Ag）族分子与S-Au线接触时的磁性和输运性质，包括中心金属原子上的局域电子关联.磁矩被发现有相当大的修改下，超导。此外，它们并不完全取决于中心金属原子的外电子壳层的构型（如孤立的MPc和F $_{16}$ MPc），而且还取决于与引线的相互作用。计算的电导与实验结果吻合良好。对于M = Ag，观察到高自旋过滤器效率和电导，从而产生用于化学传感器应用的潜在高灵敏度。
英文摘要：
The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F$_{16}$MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.
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