Nanothreads: investigations into electronic and mechanical properties

Nanothreads are novel 1D carbon-based nanomaterials, that yield ordered 2D van der Waals packing. Some nanothreads are also ordered along the thread. They are synthesized via High-Pressure treatments of a variety of small aromatic molecules such as benzene, furan, triazine, pyridazine, among others [1-4].

They are ultrathin yet they exhibit outstanding mechanical behavior. Furthermore, enhancement of their properties can be achieved with the introduction of functional groups or doping effectively turning them metallic (usually they are insulating systems) which could to the formation of a superhard conductive 1D material with huge potential for applications [4].

Here we propose to investigate the mechanical and electronic properties of nanothreads using mostly computational techniques, in particular Density Functional Theory and Density Functional Tight Binding Theory. The applicant will be trained in the usage of software such as VASP, Quantum Espresso and DFTB+ and will learn how to compute and analyze phonon dispersion curves, electronic band structures and elastic tensors.

[1] S. Dunning, L. Zhu, B. Chen, S. Chariton, V. Prakapenka, M. Somayazulu, and T. Strobel, Solid-State Pathway Control via Reaction-Directing Heteroatoms: Ordered Pyridazine Nanothreads through Selective Cycloaddition, J. Am. Chem. Soc. 2022, 144 (5) 2073-2078 

[2] B. Chen, R. Hoffmann, N. Ashcroft, J. Badding, E. Xu, and V. Crespi, Linearly Polymerized Benzene Arrays As Intermediates, Tracing Pathways to Carbon Nanothreads, J. Am. Chem. Soc. 2015, 137 (45) 14373-14386.

[3] D. Gao, X. Tang, J. Xu, X. Yang, P. Zhang, G. Che, Y. Wang, Y. Chen, X. Gao, X. Dong, H. Zheng, K. Li and H. Mao, Crystalline C3N3H3 tube (3,0) nanothreads, Proc. Natl. Acad. Sci. U.S.A. 2022, 119 (17) e2201165119.

[4] P. Demingos, M. Balzaretti and A. Muniz. First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole, Phys. Chem. Chem. Phys., 2021, 23, 2055-2062.