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

Table 1

Optimized geometrical parameters of Ag-BDT-Ag for the OFF state using the DFT and HF methods.

Ag-BDT-Ag OFF state
Parameters	DFT	HF	Parameters	DFT	HF
Bond length (Å)			Bond angle (°)
C1-C2	1.401	1.398	C1-C2-C3	119.99	120.62
C2-C3	1.402	1.391	C2-C3-C4	120.00	119.72
C3-C4	1.401	1.399	C3-C4-C5	119.99	120.99
C4-C5	1.404	1.399	C4-C5-C6	120.05	121.00
C5-C6	1.401	1.402	C5-C6-C1	119.89	120.83
C6-C1	1.403	1.401	C6-C1-C2	120.50	119.54
C3-S12	1.780	1.692	C3-S12-Ag13	109.44	110.81
S12-Ag13	2.350	2.352	S12-Ag13-Ag16	145.62	144.81
Ag13-Ag14	2.725	2.723	Ag13-Ag14-Ag15	60.73	60.32
Ag13-Ag15	2.725	2.719	Ag13-Ag15-Ag16	60.72	60.71
Ag13-Ag16	2.725	2.721	Ag13-Ag16-Ag14	60.73	60.05
Ag14-Ag15	2.665	2.662	C6-S11-Ag20	109.49	106.32
Ag14-Ag16	2.664	2.670	S11-Ag20-Ag18	145.63	146.67
Ag15-Ag16	2.664	2.669	Ag20-Ag17-Ag18	60.74	60.54
C6-S11	1.780	1.666	Ag20-Ag18-Ag19	60.70	60.20
S11-Ag20	2.350	2.351	Ag20-Ag19-Ag17	60.75	60.12
Ag20-Ag17	2.725	2.691	Torsion angle (°)
Ag20-Ag18	2.714	2.714	C3-S12-Ag13-Ag16	9.90	9.91
Ag20-Ag19	2.725	2.734	C3-S12-Ag13-Ag15	129.9	129.7
Ag17-Ag18	2.666	2.666	C3-S12-Ag13-Ag14	-110.08	-110.0
Ag17-Ag19	2.664	2.667	C6-S11-20Ag-Ag17	50.09	50.10
Ag18-Ag19	2.665	2.691	C6-S11-20Ag-Ag18	-69.90	-70.00
			C6-S11-20Ag-Ag19	170.09	170.09