Ab initio investigation on geometrically optimized dimer-pyrrole and aluminum atom interaction

• Main Authors: Villagracia, Al Rey, Padama, Allan, Pobre, Romeric, Manzano, Enrique, Manzano, Ma. Carla, Quiroga, Reuben
• Format: text
• Published: Animo Repository 2009
• Subjects: Molecules—Models; Molecular dynamics; Atomic, Molecular and Optical Physics; Physical Sciences and Mathematics; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/12306
• Institution: 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. Recent study has shown that conductive polymer-metal interfaces are good sources of information in designing novel materials for photovoltaic cells1, photocapacitors2, and fuel cells3 applications.