Density functional theory investigation on the adhesion of epoxy ortho cresol novolac monomer to aluminum

• Main Authors: Padama, A. A., Villagracia, Al Rey C., Arboleda, Nelson, Jr., Pobre, Romeric F., Quiroga, R.
• Format: text
• Published: Animo Repository 2007
• Subjects: Density functionals; Adhesion; Surface chemistry; Biological and Chemical Physics; Materials Chemistry; Physical Sciences and Mathematics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12316
• Institution: De La Salle University

The adhesion strength of epoxy ortho-cresol novolac (EOCN) resin monomer to aluminum atom was calculated using Density Functional Theory (DFT). EOCN is used as a component of the epoxy molding compound which encapsulates semiconductor products. The monomer of EOCN was optimized using hybrid density functional B3LYP with 6311 basis set. The electron surface potential map of the optimized EOCN monomer was plotted. The aluminum atom was placed at different orientations and was allowed to approach the EOCN monomer from a distance of 6 A. Total energy calculation was made for each orientation. The results showed that the aluminum atom will adhere most likely to the oxygen at the epoxide ring.