Predicting the new carbon nanocages, fullerynes: a DFT study

Abstract In this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures d...

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Autores principales:	Mohammad Qasemnazhand, Farhad Khoeini, Farah Marsusi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b3b8c307330f4eea9faab4e1dcfcc58b
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spelling	oai:doaj.org-article:b3b8c307330f4eea9faab4e1dcfcc58b2021-12-02T13:24:37ZPredicting the new carbon nanocages, fullerynes: a DFT study10.1038/s41598-021-82142-22045-2322https://doaj.org/article/b3b8c307330f4eea9faab4e1dcfcc58b2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-82142-2https://doaj.org/toc/2045-2322Abstract In this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.Mohammad QasemnazhandFarhad KhoeiniFarah MarsusiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Mohammad Qasemnazhand Farhad Khoeini Farah Marsusi Predicting the new carbon nanocages, fullerynes: a DFT study
description	Abstract In this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.
format	article
author	Mohammad Qasemnazhand Farhad Khoeini Farah Marsusi
author_facet	Mohammad Qasemnazhand Farhad Khoeini Farah Marsusi
author_sort	Mohammad Qasemnazhand
title	Predicting the new carbon nanocages, fullerynes: a DFT study
title_short	Predicting the new carbon nanocages, fullerynes: a DFT study
title_full	Predicting the new carbon nanocages, fullerynes: a DFT study
title_fullStr	Predicting the new carbon nanocages, fullerynes: a DFT study
title_full_unstemmed	Predicting the new carbon nanocages, fullerynes: a DFT study
title_sort	predicting the new carbon nanocages, fullerynes: a dft study
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b3b8c307330f4eea9faab4e1dcfcc58b
work_keys_str_mv	AT mohammadqasemnazhand predictingthenewcarbonnanocagesfullerynesadftstudy AT farhadkhoeini predictingthenewcarbonnanocagesfullerynesadftstudy AT farahmarsusi predictingthenewcarbonnanocagesfullerynesadftstudy
_version_	1718393053351247872

Predicting the new carbon nanocages, fullerynes: a DFT study

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