Ab initio Investigation of 3, 6-Diphenyltetrazine Molecular Wire
Publish place: 1st National Conference on Nano Science and Technology
Publish Year: 1389
Type: Conference paper
Language: English
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Document National Code:
NNTC01_376
Index date: 30 October 2010
Ab initio Investigation of 3, 6-Diphenyltetrazine Molecular Wire abstract
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
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Ab initio Investigation of 3, 6-Diphenyltetrazine Molecular Wire authors
S Danesh nia
Department of Chemistry, Islamic Azad University-Quchan Branch, Iran
Z Bayat
aDepartment of Chemistry, Islamic Azad University-Quchan Branch, Iran