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.

中文翻译：

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铁酞菁在Au（111）表面上的吸附

摘要

在本工作中，使用第一性原理计算研究了Fe-Pc在Au（111）上的吸附构型，电子态和磁性。我们显示，最喜欢的配置是使用广义梯度近似方法SGGA的顶部站点，而使用SGGA + U方法（在存在Hubbard术语U的情况下）是hcp位置）。获得的有趣且有用的结果是，当铁酞菁分子吸附在Au表面上时，磁矩不会改变。Fe-Pc / Au（111）系统是实现分子电子或自旋电子器件的有趣且重要的系统。这项研究提供了新的原始结果和有见地的讨论，以更新我们的理解并激发我们对该系统以及表面磁性分子的兴趣。