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

Table 2

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

Ag-BDT-Ag ON state
Parameters	DFT	HF	Parameters	DFT	HF
Bond length in (Å)			Bond angle (°)
C2-C3	1.401	1.399	C2-C3-C4	120.09	120.12
C3-C4	1.402	1.397	C3-C4-C5	119.00	119.99
C4-C5	1.402	1.395	C4-C5-C6	120.00	120.99
C5-C6	1.401	1.399	C5-C6-C7	120.01	121.30
C6-C7	1.401	1.404	C6-C7-C2	119.99	120.13
C7-C2	1.402	1.402	C7-C2-C3	119.99	119.24
C7-S1	1.780	1.781	C7-S1-Ag17	142.99	140.81
S1-Ag17	2.451	2.442	S1-Ag17-Ag18	57.40	58.81
S1-Ag18	2.456	2.459	S1-Ag18-Ag19	57.40	58.32
S1-Ag19	2.456	2.449	S1-Ag19-Ag17	57.26	58.71
Ag17-Ag18	2.649	2.691	C4-S12-Ag13	109.47	110.05
Ag17-Ag19	2.649	2.662	S12-Ag13-Ag14	145.63	146.32
Ag18-Ag19	2.646	2.670	Ag13-Ag14-Ag15	60.73	59.97
C4-S12	1.780	1.786	Ag14-Ag15-Ag16	60.00	60.10
S12-Ag13	2.350	2.356	Ag15-Ag16-Ag14	59.99	60.62
Ag13-Ag14	2.725	2.791
Ag13-Ag15	2.724	2.734
Ag13-Ag16	2.756	2.734
Ag14-Ag15	2.644	2.666
Ag14-Ag16	2.668	2.669
Ag15-Ag16	2.666	2.698