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

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...

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Veröffentlicht in:	Journal of physics. Condensed matter 2006-02, Vol.18 (4), p.1137-1142
Hauptverfasser:	David, Melanie, Roman, Tanglaw, Diño, Wilson Agerico, Nakanishi, Hiroshi, Kasai, Hideaki, Ando, Naoki, Naritomi, Masanori
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Density functional theory, local density approximation Electron states Exact sciences and technology Mechanical and acoustical properties adhesion Physics Solid surfaces and solid-solid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Theories and models of many electron systems
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Beschreibung
Zusammenfassung:	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 deg to the ester group of the monomer. Using this orientation as a basis, PBT adhesion on Ti, Ag, and Au is also investigated.
ISSN:	0953-8984 1361-648X
DOI:	10.1088/0953-8984/18/4/002