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

• Main Authors: Pobre, Romeric, Quiroga, Rueben, Villagracia, Al Rey C., Padama, Allan Abraham
• Format: text
• Published: Animo Repository 2008
• Subjects: Adhesion; Density functionals; Surface chemistry; Biological and Chemical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12314
• 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)-based total energy calculation. EOCN is used as a component of the epoxy molding compound which encapsulates semiconductor devices. The monomer of EOCN was optimized and all the calculation on the adhesion was performed using hybrid density functional B3LYP with 6311 basis set. Total energy calculations were carried out for various orientations as the aluminum atom is made to approach the EOCN monomer from a distance of 6 Å. The results showed that the aluminum atom has good adhesion to the O in the oxirane ring at an angle of 150° with C-O and distance of 2.2 Å. The schematic representation of the molecular orbitals at this position showed that the s orbital of the O overlaps with the 2px orbital of Al and verifies the results of the calculation.