From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods
| Autor: | María Eugenia Sandoval-Salinas, Joaquín Fernández-Rossier, Juan Carlos Sancho-García, Andrés Pérez-Guardiola, David Casanova, Ricardo Ortiz-Cano, Ángel J. Pérez-Jiménez |
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| Přispěvatelé: | Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Departamento de Física Aplicada, Química Cuántica, Grupo de Nanofísica |
| Rok vydání: | 2019 |
| Předmět: |
Electron density
Nanotube Materials science Física de la Materia Condensada FOS: Physical sciences General Physics and Astronomy 02 engineering and technology Electronic structure Carbon nanotube 010402 general chemistry 01 natural sciences law.invention Cyclophenacenes SWCNT law Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Electronic effect Molecule Química Física Physical and Theoretical Chemistry Topology (chemistry) Condensed Matter - Mesoscale and Nanoscale Physics Organic nanorings FT-DFT Cyclacenes Fractional orbital occupation 021001 nanoscience & nanotechnology End-capping 0104 chemical sciences Zigzag Chemical physics RAS-SF 0210 nano-technology |
| Zdroj: | RUA. Repositorio Institucional de la Universidad de Alicante Universidad de Alicante (UA) |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | 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. hemifullerenes) 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. A. J. P. J. and J. C. S. G acknowledge the project CTQ2014-55073-P from the Spanish Government (MINECO/FEDER) and the project AICO/2018/175 from the Regional Government (GVA/FSE). J. F. R. acknowledges the projects MAT2016-78625 from the Spanish Government (MINECO/FEDER) and projects No. PTDC/FIS-NAN/4662/2014 and No. PTDC/FIS-NAN/3668/2014 from the Portuguese Government (Fundaçao para a Ciencia e Tecnologia). D. C. is thankful to projects IT588-13 (Eusko Jaurlaritza) and CTQ2016-80955 from the Spanish Government (MINECO/FEDER). M. E. S.-S. acknowledges CONACyT-México for a PhD fellowship (ref. 591700). R. O. C. acknowledges “Generalitat Valenciana” and “Fondo Social Europeo” for a PhD fellowship (ACIF/2018/198). |
| Databáze: | OpenAIRE |
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