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

Table 3

HOMO, LUMO, and band gap energies of ortho- and meta-BDT molecule with gold, silver, platinum, and palladium electrode.

	Ortho				Meta
	Au	Ag	Pt	Pd	Au	Ag	Pt	Pd
HOMO	0.0384	-0.1466	0.0372	-0.0363	0.0376	-0.1472	0.0318	-0.0363
LUMO	0.0414	-0.1145	0.1771	-0.0066	0.1366	-0.0682	0.3379	0.1491
Band gap	0.003	0.0321	0.1399	0.0297	0.099	0.079	0.3061	0.1854