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

Authors

A. A. Padama, De La Salle University, Manila
Al Rey C. Villagracia, De La Salle University, Manila
Nelson Arboleda Jr., De La Salle University, Manila
Romeric F. Pobre, De La Salle University, Manila
R. Quiroga, De La Salle University, Manila

College

College of Science

Department/Unit

Physics

Document Type

Archival Material/Manuscript

Publication Date

2007

Abstract

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.

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Recommended Citation

Padama, A., Villagracia, A. C., Arboleda, N., Pobre, R. F., & Quiroga, R. (2007). Density functional theory investigation on the adhesion of epoxy ortho cresol novolac monomer to aluminum. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/12316

Disciplines

Biological and Chemical Physics | Materials Chemistry | Physical Sciences and Mathematics

Keywords

Density functionals; Adhesion; Surface chemistry

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