A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum

Melanie David, Tanglaw Roman, Hiroshi Nakanishi, Hideaki Kasai, Naoki Ando, Masanori Naritomi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

We investigate the adhesion of PBT on aluminum using density functional theory-based calculations. The geometric structure of the PBT monomer is first relaxed then an aluminum atom is connected to the monomer in different orientations. We calculate their total energies and determine the orientation that gives the strongest binding between the monomer and the aluminum atom. Binding is strongest when the Al connects linearly with the carbonyl oxygen in the ester group. We present binding mechanisms and total energy relationships for the different orientations.

Original languageEnglish
Pages (from-to)215-217
Number of pages3
JournalThin Solid Films
Volume509
Issue number1-2
DOIs
Publication statusPublished - 19 Jun 2006
Externally publishedYes

Keywords

  • Adhesion
  • Aluminum
  • Density Functional Theory
  • Poly(butylene terephthalate)

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