Electronic and magnetic properties of metal phthalocyanines on Au(111) surface: A first-principles study

被引：83

作者：

Hu, Zhenpeng ^{[1
]}

Li, Bin ^{[1
]}

Zhao, Aidi ^{[1
]}

Yang, Jinlong ^{[1
]}

Hou, J. G. ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 35期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1021/jp8043048

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A first-principles study is performed to explore the electronic and magnetic properties of several 3d transition metal phthalocyanines (including MnPc, FePc, NiPc, and CuPc) adsorbed on a Au(111) surface. Our results show that the most favorite adsorption site is the top site for MnPc molecule whereas it is the hcp site for other molecules. The electronic structures of MnPc and FePc change obviously when they are adsorbed onto the Au(111) surface, while those of NiPc and CuPc change slightly near the Fermi level due to the weak molecule-surface interactions. By analyzing the properties of d orbitals at the spatial and energy scales, we have discussed the possible Kondo effect related to these metal phthalocyanines adsorbed on the Au(111) surface.

引用

收藏

页码：13650 / 13655

页数：6

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