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Extending the science perspectives of linear wires of carbon atoms from fundamental research to emerging materials

Periodic Reporting for period 4 - EspLORE (Extending the science perspectives of linear wires of carbon atoms from fundamental research to emerging materials)

Reporting period: 2021-11-01 to 2022-04-30

EspLORE aims at exploiting the potential of carbon atomic wires to fabricate emerging materials for advanced applications. Besides fullerenes, nanotubes and graphene which play a leading role in science and technology of new materials, carbon atomic wires represent peculiar nanostructures with appealing properties. As graphene is the ultimate 2-dimensional carbon system (1 atom thick), carbon atomic wires are the ultimate 1-dimensional structure made of carbon (1 atom diameter) with properties strongly dependent on length and on type of termination. Carbon atomic wires are a possible experimental realization of Carbyne, the lacking carbon allotrope based on linear carbon. Carbyne is the ideal infinite carbon chain with outstanding predicted properties. As finite systems, carbon atomic wires feature property tunability and size effects through the control of their length and termination. Moreover, carbon wires are key elements in novel 2-dimensional carbon structures recently emerged as experimentally available such as graphyne and graphdiyne. The present knowledge of carbon wires opened new opportunities and challenges that need to be addressed for a realistic implementation of carbon atomic wires as a new class of materials for engineering applications.
The project wants to contribute to the foundations of the science and technology of carbon wire-based materials and their future implementation in advanced technological applications. Based on an experimental and theoretical approach, EspLORE sets up multidisciplinary research merging different competencies from fundamental science to engineering. The developed materials, able to provide complementary properties to nanotubes and graphene, could synergistically contribute to open new perspectives for an innovative ‘all-carbon’ approach to present and future challenges in many fields of science and technology.
The main objectives of EspLORE focus on both fundamental aspects in the science of carbon atomic wires and applied research targeting the development of new materials whose property control can be enabled by the exploitation of the wide property tunability of carbon wires.
The implementation of EspLORE research has led to several achievements. The project activity has seen the set-up of a research team composed by more than 10 people. 4 PhD students and 2 postdocs have been hired and new laboratories have been established from scratch at the Host Institution with equipment for synthesis, advanced characterization and theoretical modelling of carbon wires.
Carbon wires up to 26 carbon atoms in length and with different terminations have been synthesized by the choice of the solvent. Structure-property relationship has been investigated outlining a structure-dependent charge transfer when carbon wires interact with metal nanoparticles. We outlined an electron donor or electron acceptor behavior of the wires depending on their structure.
By means of experiments at ELETTRA Synchrotron (Trieste, Italy) we unveiled a peculiar effect in the higher order Raman peaks and allowing us to retrieve the electronic and vibrational structure of size selected carbon wires. We studied the formation of wires by In situ Raman spectroscopy.
The structure of carbon wires has been studied in ultrahigh vacuum by scanning tunneling microscopy imaging at atomic resolution. For the first time, atomic scale imaging has been combined with vibrational spectroscopy (Raman) to investigate carbon wires and 2-dimensional materials including graphdiyne-like structures and transition metal dicalcolgenides.
A computational-modeling activity allowed us to investigate the properties of carbon wires and graphdiynes
We developed nanocomposites consisting in a polymer matrix embedding carbon wires. We showed a novel approach based on direct formation of carbon wires in a polymer solution that afterwards can solidify into a film. Carbon wires in such nanocomposites show prolonged stability in time, much higher than in liquid.
Regarding applications, thanks to a newly activated collaboration we demonstrated the possibility to produce a transistor using carbon wires as the active semiconducting material. This is the first demonstration of carbon wires in a transistor working at ambient conditions.
Results have been published in 27 papers on international journals and 1 book chapter, team members presented results with oral and poster presentations in several international conferences. Information, results and project achievements have been disseminated to scientific audience and general public through the website and socials (i.e. Linkedin).
Carbon wires and carbon structures based on sp-hybridization of carbon atoms including carbyne have been for long considered elusive system or even impossible to obtain for stability limitations. This resulted in a large number of theoretical works focusing on these systems which is not counterbalanced at all by the few experimental results looking at potential applications. In this context, the activity of EspLORE, together with the recent advancements made by the scientific community, is contributing to put the foundations to consider carbon wires as appealing nanostructures in nanoscience and nanotechnology in Europe. EspLORE contributed in this goal showing the possibility to have carbon wires or carbon wires assemblies stable in ambient conditions opening the possibility to assess their functional properties and to evaluate the potential for future applications. The successful demonstration of using carbon wires as the active material in transistor fabrication opens a new paradigm in organic electronics.
From a fundamental science perspective the understanding of formation mechanisms opened by in situ Raman spectroscopy studies proposed by EspLORE is relevant for open questions regarding the stability of carbyne and the origin of carbon aggregates in the universe as unveiled by astrophysical studies. We also reported for the first time the use of resonance Raman to retrieve the electronic and vibrational structure of size selected wires.
In EspLORE we developed a novel approach based on the use of on-surface synthesis for the atomic scale investigation of carbon wires, showing this approach to be applicable to different systems including graphdiynes, novel 2D carbon materials. For graphdiynes, our theoretical study based on quantum calculations outlined all the possible structures with their properties showing that this is a emerging class of materials.
In many technological fields the availability of radically new materials could be a key step to develop new solutions in a revolutionary way. From electronic to energy conversion and storage devices new materials could overcome present limitations opening to new functionalities and enhanced performances. In this framework, the control of size and termination and the development of stable materials comprising carbon wires and the proof-of-concept demonstration of specific size-dependent functionalities is a key factor to future applications.
The EspLORE concept