Ab initio cluster model study of polymer-metal interactions

Mustafa Akbulut, Walter C. Ermler, Dilhan M. Kalyon

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The interactions of hydrocarbon clusters representing polyethylene with Al, Cu and Zn are studied using an ab initio atomic cluster model. Relativistic effective core potentials and full point-group symmetry were employed. A single polyethylene chain is taken to be represented by two hydrocarbon clusters, one cluster is comprised of 3 carbon and 8 hydrogen atoms, the other hydrocarbon cluster is comprised of 5 carbon and 12 hydrogen atoms. The nature of the interactions are investigated by computing potential energy surfaces, electron populations and orbital energies of systems of interest. It is found that the interaction of hydrocarbon cluster with Al is stronger than that with Cu and Zn. This study suggests the feasibility of carrying-out relativistic effective core potential calculation to numerically characterize the comparative adhesion properties of polymers with different types of metal surfaces.

Original languageEnglish
Pages (from-to)75-80
Number of pages6
JournalComputational and Theoretical Polymer Science
Volume7
Issue number2
DOIs
StatePublished - Jun 1997

Keywords

  • Ab initio
  • Polyethlene-metal
  • Polymer-metal

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