Melanie David et al 2006 J. Phys.: Condens. Matter 18 1137 doi:10.1088/0953-8984/18/4/002
Melanie David1, Tanglaw Roman1, Wilson Agerico Diño2,3,4, Hiroshi Nakanishi1, Hideaki Kasai1, Naoki Ando5 and Masanori Naritomi5
Show affiliationsThe 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.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 4 (1 February 2006)
Received 10 August 2005, in final form 25 November 2005
Published 9 January 2006
Melanie David et al 2006 J. Phys.: Condens. Matter 18 1137
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