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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 |
a Physics Department, Zhejiang University, Hangzhou 310027, China;
b Physics Department, Forman Christian College University, Lahore-Pakistan |
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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.
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Received: 18 November 2012
Revised: 18 December 2012
Accepted manuscript online:
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PACS:
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31.15.A
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31.15.ae
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(Electronic structure and bonding characteristics)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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| Fund: 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. |
Corresponding Authors:
R.A. Rehman
E-mail: ateeq215@gmail.com
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Cite this article:
R.A. Rehman, Cai Yi-Liang (蔡亦良), Zhang Han-Jie (张寒洁), Wu Ke (吴珂), Dou Wei-Dong (窦卫东), Li Hai-Yang (李海洋), He Pi-Mo (何丕模), Bao Shi-Ning (鲍世宁) Differences in adsorption of FePc on coinage metal surfaces 2013 Chin. Phys. B 22 063101
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