Electron Correlation · The Electronic Ground State of Graphene Nanoribbons
FP7 — People (Marie Curie Actions)
- Duration
- 2013-05-01 → 2015-04-30
- EU contribution
- €168,896
- Participants
- 1
- Scheme
- MC-IEF
Lines connect the coordinator with its partners.
Results in brief
Electron Correlation - The Electronic Ground State of Graphene Nanoribbons
The main goal of the project “Electron Correlation” is to develop an accurate and efficient method to describe electron correlation in molecules. In particular the static correlation is focused on as it has been notoriously difficult to treat. Static correlation is predominant in the bond dissociation region of molecules. As a consequence it is expected that the project will enhance the description of bond cleavage and bond forming processes, the most important processes in Chemistry. Two methods were identified to serve as the basis for the development. Density Functional Theory (DFT) on the one hand and Density Matrix Functional Theory (DMFT) on the other hand were to be combined. To this end the research would center around short range DFT + long range DMFT (srDFT+lrDMFT) developed by the fellow in collaboration with Prof. Katarzyna Pernal. Building upon a recent collaboration the first focus was on the development of a new DFT method. The random phase approximation (RPA) has recently been implemented self-consistently by the fellow. The implementation was extended to allow for spin-polarized or unrestricted calculations. Calculations on a small test system revealed important new insights. The dissociation curve of the H2 molecule does not exhibit the highly discussed “bump” at intermediate distances. In contrast, the energy saturates at physical bond distances. In addition, now fractional spin error is observed at the dissociation limit.
Data: CORDIS, © European Union
Project objective
Graphene nanoribbons are derivates of graphene. Since its discovery in 2004 by Andre K. Geim and Konstantin S. Novoselov it has received enormous attention earning its discoverers the 2010 nobel prize. The great interest in graphene originates in its unique properties.Graphene nanoribbons are an interesting building block for spintronics. In standard electronics the information carrier is the charge (the electron). When a charge current is present the signal is “on”, when there is no charge current the signal is “off”. In this setup the spin information (“up” or “down”) is completely ignored. Graphene nanoribbons, however, offer the possibility to add the spin degree of freedom to conventional electronic devices. The advantages are numerous.It has been shown theoretically that electrons localise on the sides of nanoribbons. This electronic structure is reminiscent of the electronic structure of the H2 molecule at dissociation limit. The dissociated H2 molecule is the prototype system of static correlation. In this project recently developed theories and methods that accurately describe static correlation are applied to graphene nanoribbons. To investigate the electronic ground state structure with an efficient implementation of the theories and methods will be developed.In this project Prof. Angel Rubio, scientist in charge and head of the nano bio Spectroscopy group at the at the Basque Country University (UPV/EHU) in San Sebastian, Spain, Prof. Gustavo Scuseria, head of the quantum chemistry group at Rice University in Houston, USA, and Dr. Daniel Rohr, researcher in the project, join forces to investigate the electronic structure of graphene nanoribbons. The project will be executed by Dr. Daniel Rohr. He will join the group in Spain for 24 months during which he will spend approximately 6 months in Houston.
Original text from CORDIS.
Participants
- UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA · LeioaCoordinatorSpain
Links
Data: CORDIS, © European Union