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

A. Calderone*, V. Parenté, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


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
Issue number1-3
StatePublished - Nov 1994
Externally publishedYes


  • Graphite
  • Interfaces
  • Modeling
  • Structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


Dive into the research topics of 'Theoretical modeling of the geometric and electronic structure of polymer/graphite interfaces'. Together they form a unique fingerprint.

Cite this