Self Assembling of Organics Molecules on Silicon and Diamond: Towards Molecular Electronics



The spectacular progress seen in the last decade in the field of molecular electronics indicates the arrival in the market, in the near future, of nanodevices such as one-electron transistors, optical, electrical or magnetic swithes, sensors, etc.. based on smart engineering at the atomistic level of self-assembled monolayers SAMs of molecules or more complex oligomers on different substrates; the organic layer serves as the contact (or insulator) between the semiconductor, and the metallic nanocontact or microtip, linked to the external world.

To garantee that this scenario comes true, we need better understanding of processes and mechanisms that directly affect the operation and efficiency of the devices, e.g. the charge transfer between the electrodes and the active layer, and the electronic transport properties of the organic assemblages themselves.
One major problem lies in understanding the interaction mechanisms at the interfaces 
Our goal is understanding these mechanisms, and the properties of the nanostructures resulting from the SAM formation. The theoretical study is undertaken through different techniques, depending on the scale of the system (from a few to thousands of atoms) and on the property of interest. 
The systems: "smart" structures on Silicon and Diamond.
For the study of reaction mechanisms and electronic properties, we adopt first principles techniques within Density Functional Theory.
Cucinotta et al J.Phys.Chem.B 108, 172786 (2004)
Cucinotta et al Phys.Rev.B 72, 245310 (2005)
Calzolari et al. Phys.Rev.B 73, 125420 (2006)
Caldas et al Surf.Sci. a publ. (2006)