Final Report Summary - GNRSENSE (Graphene nanoribbon based chemical sensors)
Significant progress and novel discoveries have been made in the past two decades in the science of nanometer scale carbon based materials. Novel physical phenomena characterizing low dimensional systems have been discovered leading to the development of prototype devices. Graphene nanoribbons (GNRs) have very recently emerged at the forefront of this field due to their unique electronic, magnetic, and mechanical properties and the ability to fabricate them in a controllable and reproducible manner. Despite the considerable progress that has been made in fabrication techniques and the understanding of their chemical and physical properties, there remains much to explore regarding the chemical reactivity of GNRs and its harnessing for technological applications. The large surface to volume ratio and the existence of reactive edges are expected to considerably enhance their chemical reactivity with respect to related systems such as carbon nanotubes. Thus, understanding the surface and edge chemistry of GNRs and utilizing them for chemical sensing purposes is a task of high importance. This research program addressed this challenge using state-of-the-art computational tools. To this end, we focused on the development and implementation of a new model that allows for the accurate treatment of the electronic and transport properties of finite extended systems, such as GNRs. Using this model we studied in depth the process of molecular adsorption on the surface and edges of nanoribbons and its influence on the electronic and transport properties of the system. Furthermore, we studied new schemes to control the reactivity of the ribbon and the selectivity of the adsorption process.
The main scientific achievements of the project include:
(i) An in-depth characterization of the adsorption of lithium atoms on the surface and edges of GNRs of various structures and dimensions.
(ii) Gaining microscopic understanding of the anchoring of contaminant molecules, such as traces of TNT, on lithium sites at the surface of GNRs.
(iii) Using chemical insights, at the molecular scale, to suggest optimal conditions for contaminant chemisorption.
(iv) Evaluation of the effects of contaminant adsorption on the electronic and transport properties of the underlying GNR.
(v) Evaluation of the performance of realistic chemical sensing and detecting devices based on GNRs in terms of their sensitivity, selectivity, and susceptibility towards disturbing materials.
We believe that the successful completion of this research program contributes to the enhancement of the understanding of the chemical nature of graphene nanoribbons and provides guidelines for the design and fabrication of novel nanoscale sensing devices.
In terms of reintegration, the PI was elected in 2010 as a Member of the Lise Meitner-Minerva Center for Computational Quantum Chemistry. In 2011, he was elected as a member of the Global Young Academy. In 2012 he received the Rector's award for excellence in teaching and became a member of the newly established Israeli Young Academy. In 2013 the PI has tenured and was promoted from the rank of Senior Lecturer to the rank of Associate Professor and he serves as the director of the first Israeli CECAM (Centre Européen de Calcul Atomique et Moléculaire) Node.
The main scientific achievements of the project include:
(i) An in-depth characterization of the adsorption of lithium atoms on the surface and edges of GNRs of various structures and dimensions.
(ii) Gaining microscopic understanding of the anchoring of contaminant molecules, such as traces of TNT, on lithium sites at the surface of GNRs.
(iii) Using chemical insights, at the molecular scale, to suggest optimal conditions for contaminant chemisorption.
(iv) Evaluation of the effects of contaminant adsorption on the electronic and transport properties of the underlying GNR.
(v) Evaluation of the performance of realistic chemical sensing and detecting devices based on GNRs in terms of their sensitivity, selectivity, and susceptibility towards disturbing materials.
We believe that the successful completion of this research program contributes to the enhancement of the understanding of the chemical nature of graphene nanoribbons and provides guidelines for the design and fabrication of novel nanoscale sensing devices.
In terms of reintegration, the PI was elected in 2010 as a Member of the Lise Meitner-Minerva Center for Computational Quantum Chemistry. In 2011, he was elected as a member of the Global Young Academy. In 2012 he received the Rector's award for excellence in teaching and became a member of the newly established Israeli Young Academy. In 2013 the PI has tenured and was promoted from the rank of Senior Lecturer to the rank of Associate Professor and he serves as the director of the first Israeli CECAM (Centre Européen de Calcul Atomique et Moléculaire) Node.