DFT and cluster model investigation on the adhesion of polyethylene terephthalate on metals

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

e-Journal of Surface Science and Nanotechnology

Volume

9

First Page

251

Last Page

256

Publication Date

6-28-2011

Abstract

We investigate the adhesion mechanism of metal atoms (Al, Cu Ag, Au and Pt) on polyethylene terephthalate (PET) using Density Functional Theory (DFT) and cluster models. The structural geometry of the basic unit of PET is optimized then a metal atom is made to approach this structure at different orientations while calculating the total energy of the system under B3LYP functional. Results show that Al atom binds strongly when oriented linear to C=O at a distance of 1.80 A°. Orbital population analysis indicates that the good adhesion of Al at this orientation is due to the interaction of pz orbital of free oxygen in the carbonyl group and py orbital of Al atom. Binding is strongest for Al atom, followed by Pt, Cu, Ag, and Au, in decreasing order of adhesive strength. © 2011 The Surface Science Society of Japan.

html

Digitial Object Identifier (DOI)

10.1380/ejssnt.2011.251

Disciplines

Physics

Keywords

Aluminum; Adhesion; Plastic bottles; Density functionals

Upload File

wf_no

This document is currently not available here.

Share

COinS