Adsorption and reconstruction of metal-phthalocyanine molecules on Pt(001) investigated by density functional theory

作者：Cai Yingxiang^*; Qiao Xuelei

来源：Surface Science, 2014, 630: 202-207.

DOI：10.1016/j.susc.2014.08.016

• Density functional theory
• Structural chirality
• Surface reconstruction
• Charge transfer

The adsorption and reconstruction of M-phthalocyanine (MPc) (M = Co, Li, Mg, Pb, Pt, Si, Sn and Zn) molecules on Pt(001) are investigated by density functional theory (DFT). We find that molecules only anchor on the hollow site with well-marked corrugation in surface normal. Molecular orientation on Pt(001) depends on the substrate rather than the metal type of MPc molecules. At stable state, MPc takes two enantiomorphous adsorbing structures, which corresponds to molecules rotating clockwise and anticlockwise by 24.3 (+/- 0.1 degrees) relative to Pt [110] direction. Owing to molecule-substrate interaction, achiral MPcs become chiral accompanied by symmetry decreasing from D-4h of planar MPcs and C-4v of nonplanar MPcs to C-4. The metal type of MPcs has significant effect on their potential applications and the quantity of charge transfer from substrate. In addition, we predict surface reconstructions induced by MPc molecule adsorption, which is consistent with recent experimental studies.

• 出版日期2014-12
• 单位南昌大学