Monolayer structure of tetracene on Cu (100) surface: Parallel geometry.
- Resource Type
- Article
- Authors
- Weidong Dou; Jiabao Zhu; Qing Liao; Hanjie Zhang; Pimo He; Shining Bao
- Source
- Journal of Chemical Physics. 6/28/2008, Vol. 128 Issue 24, p244706. 6p. 2 Diagrams, 2 Charts, 3 Graphs.
- Subject
- *SCANNING tunneling microscopy
*DENSITY functionals
*POLYCYCLIC aromatic hydrocarbons
*MONOMOLECULAR films
*SURFACE chemistry
- Language
- ISSN
- 0021-9606
The geometrical arrangement of tetracene on Cu (100) surface at monolayer coverage is studied by using scanning tunneling microscopy measurement and density functional theory (DFT) calculations. Tetracene molecule is found to be oriented with its molecular plane parallel to the substrate surface, and no perpendicular geometry is observed at this coverage. The molecule is aligned either in the [011] or [formula] direction due to the fourfold symmetry of the Cu (100) surface. DFT calculations show that the molecule with the “flat-lying” mode has larger adsorption energy than that with the “upright standing” mode, indicating that the former is the more stable structure. With the flat-lying geometry, the carbon atoms prefer to be placed between surface Cu atoms. The molecular center prefers to be located at the bridge site between two nearest surface Cu atoms. [ABSTRACT FROM AUTHOR]