Differences in the adsorption of FePc on coinage metal surfaces

作者：Rehman, R. A.^*; Cai Yi-Liang; Zhang Han-Jie; Wu Ke; Dou Wei-Dong; Li Hai-Yang; He Pi-Mo; Bao Shi-Ning

来源：Chinese Physics B, 2013, 22(6): 063101.

DOI：10.1088/1674-1056/22/6/063101

• iron phthalocyanine
• copper
• electronic and structural properties
• density functional theory

A study of the electronic and structural properties of iron phthalocyanine (FePc) molecules 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 a (100)-oriented copper surface, the benzopyrrole leg is found to be oriented at an angle of 9 degrees or 3 degrees from the [01-1] substrate direction. Further, an upward bend in the molecular plane ranging from 7 degrees to 10 degrees 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 the knowledge of the principle 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, density of states analysis shows that the valence band level shift is surface-and site-dependent.

• 出版日期2013-6
• 单位浙江大学