A Study of Two Ferrocene-Based Molecular Electronic

Molecular devices are potential candidates for this next step, and they would make it possible to realize the most advantageous devices. However, source of expenditure is necessary that such a large number of organic molecules can be obtained by synthetic chemistry, so any means of exploring their properties and behavior in order to predict the relevant properties of a molecule in advance of its synthesis would be extremely useful.

The 3d metallocenes, such as ferrocene, are also promising candidates for future nanoelectronics because they can be used as building blocks in molecular circuits. A high degree of chemical and thermal stability in different environments and a wealth of synthetic methods for the construction of a variety of relatively complex ferrocene-based systems are the advantages of ferrocenes in molecular circuits.[1] Moreover, such molecules can be doped by different metals that will also affect electron transport through the cyclopentadienyl ring, and molecular wires based on ferrocene molecules are compact and linear, which allows one to incorporate such wires into bulky molecules, such as cyclodextrins, to create a shielded molecular wire. Therefore, it can be expected that the ferrocene molecule is a promising material for constructing molecular devices. However, to our knowledge, there are no theoretical reports describing the transport properties of a single ferrocene. Recently, it has been shown that the incorporation of a ferrocene unit into a conjugated phenylethynyl molecular system significantly increases the conductance compared with a similar-in-length, all-organic conjugated phenylethynyl oligomer.[2] In this study the electronic and transport properties of ferrocenedithiolate have been studied using the nonequilibrium Green’s function formalism (NEGF) of quantum transport and density functional theory.