الخلاصة

DFT method was used to investigate the conductivities and thermoelectric properties for platinum metal complexes. The results were showed the type of ligands in the molecular complexes, which play a significant role in electrical and thermal properties calculations. The contact of the molecule with the electrodes along the plane of the molecule was given the molecule high ability to appear high conductance. Therefore, nitrogen atom in pyridyl rings that contacts with gold electrodes is more effective than the sulfur atoms. These molecules exhibit various conductance profiles, low conductance can be identified by molecule 1, and a higher conductance by molecule 4. We showed the molecule in the perpendicular to gold electrodes, and the presence of nitrogen atom in the position of contact with leads in place of sulfur gave the molecule high ability to an electron transfer.