On the choice of basis sets for the study of chemisorption of hydrogen on aluminum

摘要

Modelling bulk materials as extended clusters puts extraordinary demands on computational resources. Therefore, one needs to exercise caution while making the choice of the atomic basis sets for such calculations. Restrictions due to computer memory and time dictate that the basis sets be limited while the study of reactions of clusters with the chemisorbed species requires and extensive basis. Trying to balance between these two processes, it has been shown that a basis set using effective core potential to represent the core electrons of aluminum atoms is sufficient to provide accurate results on reactions of hydrogen with small aluminum clusters.