Calcium/poly(9,9-dioctylfluorene) interaction : A theoretical study

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)12868-12873
Journal / PublicationJournal of Physical Chemistry B
Volume109
Issue number26
Publication statusPublished - 7 Jul 2005

Abstract

The geometric and electronic structures of poly(9,9-dioctylfluorene) (PFO) oligomer interacting with Ca atoms were studied using Møller-Plesset perturbation theory. A weak interaction with little charge transfer and with a relatively long Ca-C distance (about 4.0 Å) was found when only one Ca atom was attached to a PFO unit. However, when two Ca atoms were adsorbed at a PFO unit, a strong interaction with a shorter Ca-C distance (about 2.67 Å) took place with considerable charge transfer from the Ca atom to the PFO, resulting in significant deformation in the backbone of the PFO oligomer. In the latter case, the frontier orbitals of the PFO were modified. However, the deformed PFO and its modified frontier orbitals could be recovered when oxygen was added, which is in good agreement with experimental observation. © 2005 American Chemical Society.

Citation Format(s)

Calcium/poly(9,9-dioctylfluorene) interaction: A theoretical study. / Sun, S. L.; Lin, C. S.; Zhang, R. Q. et al.
In: Journal of Physical Chemistry B, Vol. 109, No. 26, 07.07.2005, p. 12868-12873.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review