Ab initio investigation on adhesion of aluminum atom to dimer-pyrrole

• Main Authors: Villagracia, Al Rey C., Padama, Allan, Pobre, Romeric F., Manzano, Enrique, Manzano, Ma. Carla, Quiroga, Reuben
• 格式: text
• 出版: Animo Repository 2009
• 主題: Adhesion; Density functionals; Pyrroles; Atomic, Molecular and Optical Physics; Biological and Chemical Physics; Physical Sciences and Mathematics; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/12308
• 機構: De La Salle University

We calculated ground-state binding energies of geometrically optimized dimer-pyrrole (di-Py), Aluminum (Al) atom, and Dimer Pyrrole - Aluminum at different distance and angles using PCGAMESS to determine the highest binding energy. Finding the said position is the initial step in studying the adsorption of dimer-pyrrole on Al surface that could provide a way on how to calculate the activation energy for each configuration. These activation energies are vital information in characterizing the electronic properties of conductive polymer- metal interfaces. The data shows that among the chosen orientation, 3.6 Å - 30 degrees above the perpendicular line to the Nitrogen of the di-Py molecule plane. HOMO and LUMO diagrams, and ESP mapped on electron density of di-Py molecule were also computed.