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

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

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1137-1142
Number of pages6
JournalJournal of Physics Condensed Matter
Volume18
Issue number4
DOIs
Publication statusPublished - 1 Feb 2006
Externally publishedYes

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