Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

doi:10.1088/1674-1056/22/9/096801

中国物理B ›› 2013, Vol. 22 ›› Issue (9): 96801-096801.doi: 10.1088/1674-1056/22/9/096801

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Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

宋博群, 潘理达, 杜世萱, 高鸿钧

Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2013-05-19 修回日期:2013-05-21 出版日期:2013-07-26 发布日期:2013-07-26
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51210003) and the National Basic Research Program of China (Grant Nos. 2011CB921702 and 2011CB808401).

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

Song Bo-Qun (宋博群), Pan Li-Da (潘理达), Du Shi-Xuan (杜世萱), Gao Hong-Jun (高鸿钧)

Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2013-05-19 Revised:2013-05-21 Online:2013-07-26 Published:2013-07-26
Contact: Gao Hong-Jun E-mail:hjgao@iphy.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51210003) and the National Basic Research Program of China (Grant Nos. 2011CB921702 and 2011CB808401).

摘要/Abstract

摘要： In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules (3d-metal phthalocyanine and tetraphenylporphyrin molecules) on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the d_z² orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au(111) surface generally has a weak interaction with the adsorbed molecule compared with the Cu(111) surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA+U calculation according to Dudarev’s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.

关键词: magnetic molecule, local magnetic moment, Kondo effect

Abstract: In order to understand the Kondo effect observed in molecular systems, first-principles calculations have been widely used to predict the ground state properties of molecules on metal substrates. In this work, the interaction and the local magnetic moments of magnetic molecules (3d-metal phthalocyanine and tetraphenylporphyrin molecules) on noble metal surfaces are investigated based on the density functional theory. The calculation results show that the d_z² orbital of the transition metal atom of the molecule plays a dominant role in the molecule-surface interaction and the adsorption energy exhibits a simple declining trend as the adsorption distance increases. In addition, the Au(111) surface generally has a weak interaction with the adsorbed molecule compared with the Cu(111) surface and thus serves as a better candidate substrate for studying the Kondo effect. The relation between the local magnetic moment and the Coulomb interaction U is examined by carrying out the GGA+U calculation according to Dudarev’s scheme. We find that the Coulomb interaction is essential for estimating the local magnetic moment in molecule-surface systems, and we suggest that the reference values of parameter U are 2 eV for Fe and 2-3 eV for Co.

Key words: magnetic molecule, local magnetic moment, Kondo effect

中图分类号: (Adsorbate structure (binding sites, geometry))

68.43.Fg

68.35.Dv (Composition, segregation; defects and impurities) 68.37.Ef (Scanning tunneling microscopy (including chemistry induced with STM))

宋博群, 潘理达, 杜世萱, 高鸿钧. Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces[J]. 中国物理B, 2013, 22(9): 96801-096801.

Song Bo-Qun (宋博群), Pan Li-Da (潘理达), Du Shi-Xuan (杜世萱), Gao Hong-Jun (高鸿钧). Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces[J]. Chin. Phys. B, 2013, 22(9): 96801-096801.

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Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

Interaction and local magnetic moments of metal phthalocyanine and tetraphenylporphyrin molecules on noble metal surfaces

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