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From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods

preprint
submitted on 19.10.2018 and posted on 19.10.2018 by Andrés Pérez-Guardiola, Ricardo Ortiz-Cano, María Eugenia Sandoval-Salinas, Joaquín Fernández-Rossier, David Casanova, Angel Jose Perez Jimenez, Juan-Carlos Sancho-Garcia
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic oligoacene or oligophenacene molecules, and disclosing how adding layers and/or end-caps (i.e. hemi-fullerenes) can modify their (poly)radicaloid nature. We mostly used tight-binding and finite-temperature density-based methods, the former providing a simple but intuitive picture about their electronic structure, and the latter dealing effectively with strong correlation effects by relying on a fractional occupation number weighted electron density (ρFOD), with additional RAS-SF calculations backing up the
latter results. We also explore how minor structural modifications of nanotube end-caps might influence the results, showing that topology, together with the chemical nature of the systems, is pivotal for the understanding of the electronic properties of these and other related systems.

Funding

CTQ2014-55073-P (Spanish Government) // AICO/2018/175 (Regional Government) // MAT2016-78625 (Spanish Government) // PTDC/FIS-NAN/4662/2014 and PTDC/FIS-NAN/3668/2014 (Portuguese Government) // PTDC/FIS-NAN/3668/2014 (Eusko Jaurlaritza) // CTQ2016-80955 (Spanish Government)

History

Email Address of Submitting Author

jc.sancho@ua.es

Institution

University of Alicante

Country

Spain

ORCID For Submitting Author

https://orcid.org/0000-0002-8340-1349

Declaration of Conflict of Interest

no conflict of interest

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