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

doi:10.1088/0953-8984/18/4/002

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

Melanie David et al 2006 J. Phys.: Condens. Matter 18 1137-1142 doi: 10.1088/0953-8984/18/4/002

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Melanie David¹, Tanglaw Roman¹, Wilson Agerico Diño^2,3,4, Hiroshi Nakanishi¹, Hideaki Kasai¹, Naoki Ando⁵ and Masanori Naritomi⁵
¹ Department of Precision Science and Technology and Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan
² Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan
³ Centre for Promotion of Research on Nanoscience and Nanotechnology, Osaka University, Toyonaka, Osaka 560-0043, Japan
⁴ College of Science, De La Salle University—Manila, Taft Avenue, Manila 1004, Philippines
⁵ Taiseiplas Corporation, 103-0023, Tokyo, Japan

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.

Print publication: Issue 4 (1 February 2006)
Received 10 August 2005, in final form 25 November 2005
Published 9 January 2006

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

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