TY - JOUR
T1 - Polybutylene terephthalate on metals
T2 - A density functional theory and cluster models investigation
AU - David, Melanie
AU - Roman, Tanglaw
AU - Dĩo, Wilson Agerico
AU - Nakanishi, Hiroshi
AU - Kasai, Hideaki
AU - Ando, Naoki
AU - Naritomi, Masanori
PY - 2006/2/1
Y1 - 2006/2/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=31044439643&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/18/4/002
DO - 10.1088/0953-8984/18/4/002
M3 - Article
AN - SCOPUS:31044439643
SN - 0953-8984
VL - 18
SP - 1137
EP - 1142
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 4
ER -