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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| Main Authors: | , , , , , |
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| Format: | text |
| Published: |
Animo Repository
2009
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/12308 |
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| Institution: | De La Salle University |