Theoretical Investigation of Design Methodology, Optimized Molecular Geometries, and Electronic Properties of Benzene-Based Single Molecular Switch with Metal Nanoelectrodes

Table 7

Calculated values of absolute ionization energy , electron affinity , electronegativity , chemical hardness , electronic chemical potential , electrophilicity index , and softness

Molecule	(eV)	(eV)	(eV)	(eV)	(eV)	(eV^-1)	(eV)
Au-BDT-Au
OFF	1.05	-1.11	-1.08	0.03	1.08	16.65	19.42
ON	0.99	-1.04	-1.02	0.02	1.02	25	26.01
Ag-BDT-Ag
OFF	4.56	4.49	4.53	0.04	-4.53	14.29	292.60
ON	4.48	4.46	4.47	0.01	-4.47	50	999.05
Pt-BDT-Pt
OFF	1.05	-1.19	-1.12	0.07	1.19	7.14	8.93
ON	0.78	-0.86	-0.82	0.04	0.82	12.99	8.77
Pd-BDT-Pd
OFF	0.83	0.69	0.79	0.07	-0.79	6.88	3.95
ON	0.86	-0.97	-0.91	0.06	0.91	8.81	7.36