Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

Table 2

Binding energies and HOMO-LUMO gaps for various cubane-based oligomers obtained within NTBM model.

Radical	(eV)	(eV/atom)
H (pristine chain)	4.82	4.69
CH3	4.72	4.59
OH	4.30	4.65
NH2	4.19	4.54
CN	3.30	4.96
COOH	3.04	4.77
NO2	2.25	4.68
NO	0.60	4.69