中国物理B ›› 2013, Vol. 22 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/22/6/063101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Differences in adsorption of FePc on coinage metal surfaces

R.A. Rehmana b, 蔡亦良b, 张寒洁b, 吴珂b, 窦卫东b, 李海洋b, 何丕模b, 鲍世宁b   

  1. a Physics Department, Zhejiang University, Hangzhou 310027, China;
    b Physics Department, Forman Christian College University, Lahore-Pakistan
  • 收稿日期:2012-11-18 修回日期:2012-12-18 出版日期:2013-05-01 发布日期:2013-05-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974172, 10774129, and 61106131) and the Fundamental Research Funds for the Central Universities.

Differences in adsorption of FePc on coinage metal surfaces

R.A. Rehmana b, Cai Yi-Liang (蔡亦良)b, Zhang Han-Jie (张寒洁)b, Wu Ke (吴珂)b, Dou Wei-Dong (窦卫东)b, Li Hai-Yang (李海洋)b, He Pi-Mo (何丕模)b, Bao Shi-Ning (鲍世宁)b   

  1. a Physics Department, Zhejiang University, Hangzhou 310027, China;
    b Physics Department, Forman Christian College University, Lahore-Pakistan
  • Received:2012-11-18 Revised:2012-12-18 Online:2013-05-01 Published:2013-05-01
  • Contact: R.A. Rehman E-mail:ateeq215@gmail.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974172, 10774129, and 61106131) and the Fundamental Research Funds for the Central Universities.

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摘要： A study of the electronic and structural properties of iron phthalocyanine (FePc) molecule adsorbed on coinage metal surfaces Cu (100) and Cu (110) has been conducted by means of density functional theory calculations. The strength of the molecule-substrate interactions is interpreted in terms of the lateral adsorption geometry and the site specific electronic structure of the molecule. In the case of FePc on (100)-oriented copper surface, the benzopyrrole leg is found to be oriented at an angle of 9° or 3° from the [01-1] substrate direction. Further, an upward bend in the molecular plane ranging from 7° to 10° is also observed; giving an almost buckled shape to the molecule. However, in the case of FePc on Cu (110), neither a bend nor a sizable rotation is observed. From general knowledge of the principals of structural and electronic properties, it is concluded that FePc-Cu (100) interaction is relatively stronger than FePc-Cu (110) interaction, which is further evidenced by the charge transfer, work function changes, changes in the shape of the adsorbed molecular orbitals, and the orbital shifts. Furthermore, a density of states analysis shows that valence band level shift is surface- and site-dependent.

关键词: iron phthalocyanine, copper, electronic and structural properties, density functional theory

Abstract: A study of the electronic and structural properties of iron phthalocyanine (FePc) molecule adsorbed on coinage metal surfaces Cu (100) and Cu (110) has been conducted by means of density functional theory calculations. The strength of the molecule-substrate interactions is interpreted in terms of the lateral adsorption geometry and the site specific electronic structure of the molecule. In the case of FePc on (100)-oriented copper surface, the benzopyrrole leg is found to be oriented at an angle of 9° or 3° from the [01-1] substrate direction. Further, an upward bend in the molecular plane ranging from 7° to 10° is also observed; giving an almost buckled shape to the molecule. However, in the case of FePc on Cu (110), neither a bend nor a sizable rotation is observed. From general knowledge of the principals of structural and electronic properties, it is concluded that FePc-Cu (100) interaction is relatively stronger than FePc-Cu (110) interaction, which is further evidenced by the charge transfer, work function changes, changes in the shape of the adsorbed molecular orbitals, and the orbital shifts. Furthermore, a density of states analysis shows that valence band level shift is surface- and site-dependent.

Key words: iron phthalocyanine, copper, electronic and structural properties, density functional theory

中图分类号: 

  • 31.15.A
31.15.ae (Electronic structure and bonding characteristics) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))