| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9582410 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
In contrast to the weak interaction commonly found between low valence metals such as Ca and a polymeric material, considerable changes in photoelectron spectroscopy have recently been observed in experiment after evaporating Ca onto poly (9,9-dioctylfluorene) (PFO). Here, by performing calculations using Møller-Plesset perturbation theory, we show that the Ca/PFO interaction depends on the number of Ca atoms attaching to the PFO oligomer unit. A strong interaction could take place when two Ca atoms were adsorbed at a PFO unit. Further, the resulted PFO deformation and the modified frontier orbitals could be recovered when oxygen was further added.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
S.L. Sun, R.Q. Zhang,