Theoretical modeling of the geometric and electronic structure of polymer/graphite interfaces

A. Calderone*, V. Parenté, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

This work deals with the microscopic description of the electronic and geometric structures at the interface between hydrocarbon polymers, such as polyethylene or polystyrene, and a carbon surface, i.e., graphite or carbon black. In order to understand the nature of the local interactions at the interfaces, we performed theoretical calculations, based on both quantum-mechanical ab initio techniques and empirical molecular mechanics techniques. The interfaces between polyethylene and graphite and between polystyrene and graphite are modeled by considering the alkane/benzene and ethylbenzene/benzene complexes, respectively.

Original languageEnglish (US)
Pages (from-to)151-155
Number of pages5
JournalSynthetic Metals
Volume67
Issue number1-3
DOIs
StatePublished - Jan 1 1994

Keywords

  • Graphite
  • Interfaces
  • Modeling
  • Structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

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