Structural and oxidation properties of CoNi nanowires

Density functional theory study of palladium cluster adsorption on a graphene support

“…Slight increase in HOMO energies and signicant decrease in LUMO energies was noted when palladium atoms are adsorbed on coronene (Table2). Among Pd n /coronene clusters, the highest HOMO-50 The highest value of the H-L gap for Pd 2 /coronene illustrates its higher kinetic stability because HOMO-LUMO gap is the indication of the kinetic stability of composites 51. It is obvious from Table2that the HOMO-LUMO gap decreases with increase in the number of palladium atoms on the coronene up to Pd 4 /coronene, beyond which there is a mixed trend of HOMO-LUMO gap.…”