Abstract
First-principles calculations are performed to inspect the electronic and transport properties of a Fe-thiacrown molecular device, namely, a Au-Fe(9S3)2-Au junction. It is found that the junction has a low-spin (LS) ground state and a high-spin (HS) metastable state. Further study shows that the HS state is a conducting state while the LS state is a nearly insulating one, which means that a switch between these two spin configurations results in a good electrical switching behavior and can serve as an ON/OFF state for a logic unit. Thus, it may find applications as switches or memories in molecular electronic circuits.
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