The spin multiplicity, vertical ionization potential (eV), vertical electron affinity (eV), energies of highest occupied molecular orbitals (HOMO) (eV), energies of lowest unoccupied molecular orbital (LUMO) (eV) and HOMO–LUMO gap (eV) of the most stable Pd_n/coronene (n = 2–10) composites calculated at M06-2X/LANL2DZ.

Species	S.P	I.P	E.A	HOMO	LUMO	E g
Coronene	—	6.79	0.90	−6.79	−0.90	5.88
Pd2/coronene	Singlet	6.01	1.21	−6.01	−1.21	4.80
Pd3/coronene	Singlet	5.95	1.50	−5.95	−1.50	4.45
Pd4/coronene	Singlet	5.98	2.24	−5.98	−2.24	3.74
Pd5/coronene	Triplet	5.69	1.31	−5.69	−1.31	4.38
Pd6/coronene	Triplet	5.75	1.44	−5.75	−1.44	4.30
Pd7/coronene	Singlet	5.77	2.21	−5.77	−2.21	3.55
Pd8/coronene	Triplet	6.01	2.07	−6.01	−2.07	3.94
Pd9/coronene	Triplet	5.88	2.07	−5.88	−2.07	3.82
Pd10/coronene	Triplet	5.91	2.20	−5.91	−2.20	3.71