Abstract

In the present work, the adsorption configurations, electronic states and magnetism of Fe-Pc on Au(111) are investigated using first-principles calculations. We showed that the most favored configuration is the top site using the generalized gradient approximation method SGGA, whereas, it is the hcp position with the SGGA + U approach (in the presence of the Hubbard term U). An interesting and useful result obtained is that the magnetic moments do not change upon adsorption of the iron phthalocyanine molecule on the Au surface. The Fe-Pc/Au(111) system is an interesting and important system to realize the molecular electronic or spintronic devices. This study provides new original results and insightful discussions to update our understanding and stimulate our interests in this system as well as magnetic molecules at surfaces.

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