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

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

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...

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Bibliographic Details
Main Authors: Villagracia, Al Rey C., Padama, Allan, Pobre, Romeric F., Manzano, Enrique, Manzano, Ma. Carla, Quiroga, Reuben
Format: text
Published: Animo Repository 2009
Subjects:
Adhesion
Density functionals
Pyrroles
Atomic, Molecular and Optical Physics
Biological and Chemical Physics
Physical Sciences and Mathematics
Physics
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/12308
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Institution: De La Salle University
Description
Summary: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.

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