Theoretical study of electronic transport in carbon nanostructures and molecular wires

Project Information

NANOTRAN

Grant agreement ID: 220094

Project closed

Start date 1 September 2008

End date 31 August 2010

Funded under

• Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Total cost € 161 792,99

EU contribution € 161 792,99

Coordinated by

UNIVERSITY OF LANCASTER
United Kingdom

Objective

The study of molecular nanostructures is in the forefront of research due to their high application potential as electronic components. Recently several theoretical groups have placed large effort into developing new tools to accurately describe the electronic properties of molecular nanostructures. This proposal aims to significantly advance the limits of current capabilities and provide the theoretical tools needed to underpin research in nanoelectronics on a five to ten years timescale. The proposed research focuses on the electronic properties of nanostructures, including single-molecule wires, carbon nanotubes, and other carbon nanostructures, such as functionalized graphene strips. The theoretical tools to be used are based on the non-equilibrium Green's function formalism and density functional theory (DFT). The recently-announced code SMEAGOL (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes) developed by the host institution and collaborators is to be used for the study of transport properties. This code works in conjunction with the localized orbital based, linearly scaling DFT code SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms). Where necessary, these calculations are to be augmented with the plane-wave based VASP (Vienna ab initio simulation pakcage) code, which the applicant has vast experience with. One focus of the project is to incorporate electron-phonon interactions into the SMEAGOL code, to enable the study of room temperature transport properties. Successful completion of the research objectives will yield significant progress in the field of molecular electronics. The impact of the planned research may potentially influence the development of applied science in the European Union, as it may eventually boost the progress of research on possible applications in the field of molecular electronics.

Fields of science

• engineering and technology › nanotechnology › nano-materials › two-dimensional nanostructures › graphene
• engineering and technology › nanotechnology › nanoelectronics

Keywords

• Computational physics
• Electronic
• Molecular electronics
• magnetic and superconductive properties

Programme(s)

• FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)

Topic(s)

• PEOPLE-2007-2-1.IEF - Marie Curie Action: "Intra-European Fellowships for Career Development"

Call for proposal

FP7-PEOPLE-2007-2-1-IEF
See other projects for this call

Funding Scheme

MC-IEF - Intra-European Fellowships (IEF)

Coordinator

UNIVERSITY OF LANCASTER

Administrative Contact

Colin J. Lambert (Prof.)

• EU contribution: € 161 792,99
• Address: BAILRIGG ; LA1 4YW Lancaster ; United Kingdom
• Region: North West (England) › Lancashire › Lancaster and Wyre
• Activity type: Higher or Secondary Education Establishments
• Total cost: No data