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

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 adsorp...