Polybutylene terephthalate on metals: A density functional theory and cluster models investigation

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Journal of Physics Condensed Matter

Volume

18

Issue

4

First Page

1137

Last Page

1142

Publication Date

2-1-2006

Abstract

The strength of adhesion of polybutylene terephthalate (PBT) on aluminium is investigated using density functional theory-based energy calculations. The aluminium atom is connected to a PBT monomer at different orientations, and total energies are calculated and compared to determine the most stable orientation. The binding is strongest when the Al is oriented at 180° to the ester group of the monomer. Using this orientation as a basis, PBT adhesion on Ti, Ag, and Au is also investigated. © 2006 IOP Publishing Ltd.

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Digitial Object Identifier (DOI)

10.1088/0953-8984/18/4/002

Disciplines

Physics

Keywords

Aluminum; Binding energy; Esters; Gold; Monomers; Polybutenes; Density functionals

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