Ab initio Investigation of 3, 6-Diphenyltetrazine Molecular Wire

The electron transport characteristics of a 3, 6-Diphenyltetrazine(DPT) single molecular conductor are investigated via the density functional theory (DFT) method. The molecule sandwiched between two gold surfaces. Different linkers such as sulfur, nitrogen, oxygen, CS, CO, CN, NO and NN have been considered to study the role of linkage in the conduction properties of the molecular wire.The charge transfer across the metal–molecule and bonding nature at the interfacial contact were performed by means of the natural bond orbital (NBO) analysis. It is found that Au can covalently bond to DPT through nitrogen or sulfur linkages while its weak interaction through oxygen linkage has non-covalent character in nature

Keywords:

3 , 6-Diphenyltetrazine , Nano molecular wire , Effect of linkage , DPT