Advances in Fullerene Science

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Inorganic Materials".

Deadline for manuscript submissions: closed (20 June 2023) | Viewed by 9559

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1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
2. State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Interests: metallofullerenes; metal clusters; nanocarbons; fullerenes; theory and modeling; equilibrium and rate constants; stability evaluations; isomerism; nanoscience

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Guest Editor
Materials and Chemical Engineering, Faculty of Engineering and Science, University of Greenwich, Central Avenue, Chatham Maritime, Kent ME4 4TB, UK
Interests: synthesis and characterization of carbon nanomaterials; endohedral nitrogen fullerenes and endohedral metallofullerenes; fundamentals of the mechanisms of formation of several endohedral fullerene species; carbon nanotube-fullerene hybrids; polymer-nanoparticle interactions; reactivity of fullerenes and development of novel fullerene adducts with emphasis in quantum nanoelectronics, medical applications, and energy harvesting via organic photovoltaics
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Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 11635 Athens, Greece
Interests: carbon nanostructures; fullerenes; nanotubes; graphene; carbon dots; two-dimensional nanomaterials; transition metal dichalcogenides; functionalization; supramolecular chemistry; charge-transfer; donor-acceptor; energy conversion; photoelectrochemical cells; photocatalysis; electrocatalysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Years ago (in 1985) fullerenes were observed and in 1990 prepared in macroscopic amounts. Fullerene science has constantly been developing and expanding over its original borders. And special issues on fullerenes, metallofullerenes, nanocarbons, graphenes, nanotubes, etc., are always useful in such fast-growing field. Inorganics is now willing to publish such special issue - Advances in Fullerene Science - with contributions (original papers or shorter reviews) from all corners of fullerene science, and every fullerenist is welcome to contribute.

Prof. Dr. Zdeněk Slanina
Prof. Dr. Kyriakos Porfyrakis
Prof. Dr. Nikos Tagmatarchis
Guest Editors

Manuscript Submission Information

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Keywords

  • fullerene science
  • fullerenes
  • metallofullerenes
  • nanocarbons
  • graphenes
  • nanotubes

Published Papers (6 papers)

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Research

8 pages, 2063 KiB  
Article
Diameter-Selective Host-Guest Interactions between Functionalized Fullerenes and Single-Walled Carbon Nanotubes
by Rui Zhang, Wanru Gao, Chang Sun, Yiwen Liu, Xiaojun Lu and Xing Lu
Inorganics 2023, 11(10), 386; https://doi.org/10.3390/inorganics11100386 - 27 Sep 2023
Viewed by 1343
Abstract
Carbon nano peapods, with their electronic properties and spintronics, have attracted great attention regarding their potential applications when combined with fullerenes or their derivatives encapsulated inside. Herein, we have designed and synthesized a series of fullerene derivatives with different functional groups, which are [...] Read more.
Carbon nano peapods, with their electronic properties and spintronics, have attracted great attention regarding their potential applications when combined with fullerenes or their derivatives encapsulated inside. Herein, we have designed and synthesized a series of fullerene derivatives with different functional groups, which are then encapsulated into single-walled carbon nanotubes (SWCNTs). Accurate morphological characterization with high-resolution TEM reveals a clear correlation between the filling ratio of the peapods and the steric bulk of the functionalized groups. Further spectroscopic characterizations reveal diameter-selective interactions between the fullerene derivatives and SWCNTs, which, in turn, influence the electronic structures of the nanotubes. Our results have shed new light on the controlled synthesis and property-tuning of nano peapods. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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25 pages, 1957 KiB  
Article
QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility
by Alla P. Toropova, Andrey A. Toropov and Natalja Fjodorova
Inorganics 2023, 11(8), 344; https://doi.org/10.3390/inorganics11080344 - 21 Aug 2023
Viewed by 1725
Abstract
Background: The system of self-consistent models is an attempt to develop a tool to assess the predictive potential of various approaches by considering a group of random distributions of available data into training and validation sets. Considering many different splits is more [...] Read more.
Background: The system of self-consistent models is an attempt to develop a tool to assess the predictive potential of various approaches by considering a group of random distributions of available data into training and validation sets. Considering many different splits is more informative than considering a single model. Methods: Models studied here build up for solubility of fullerenes C60 and C70 in different organic solvents using so-called quasi-SMILES, which contain traditional simplified molecular input-line entry systems (SMILES) incorporated with codes that reflect the presence of C60 and C70. In addition, the fragments of local symmetry (FLS) in quasi-SMILES are applied to improve the solubility’s predictive potential (expressed via mole fraction at 298’K) models. Results: Several versions of the Monte Carlo procedure are studied. The use of the fragments of local symmetry along with a special vector of the ideality of correlation improves the predictive potential of the models. The average value of the determination coefficient on the validation sets is equal to 0.9255 ± 0.0163. Conclusions: The comparison of different manners of the Monte Carlo optimization of the correlation weights has shown that the best predictive potential was observed for models where both fragments of local symmetry and the vector of the ideality of correlation were applied. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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24 pages, 3931 KiB  
Article
Matching Polynomial-Based Similarity Matrices and Descriptors for Isomers of Fullerenes
by Krishnan Balasubramanian
Inorganics 2023, 11(8), 335; https://doi.org/10.3390/inorganics11080335 - 13 Aug 2023
Viewed by 1016
Abstract
I have computed the matching polynomials of a number of isomers of fullerenes of various sizes with the objective of developing molecular descriptors and similarity measures for isomers of fullerenes on the basis of their matching polynomials. Two novel matching polynomial-based topological descriptors [...] Read more.
I have computed the matching polynomials of a number of isomers of fullerenes of various sizes with the objective of developing molecular descriptors and similarity measures for isomers of fullerenes on the basis of their matching polynomials. Two novel matching polynomial-based topological descriptors are developed, and they are demonstrated to have the discriminating power to contrast a number of closely related isomers of fullerenes. The number of ways to place up to seven disjoint dimers on fullerene isomers are shown to be identical, as they are not structure-dependent. Moreover, similarity matrices that provide quantitative similarity measures among a given set of isomers of fullerenes are developed from their matching polynomials and are shown to provide robust quantitative measures of similarity. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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14 pages, 2165 KiB  
Article
Rational Design of Fullerene Derivatives for Improved Stability of p-i-n Perovskite Solar Cells
by Victoria V. Ozerova, Alexander V. Mumyatov, Andrey E. Goryachev, Ekaterina A. Khakina, Alexander S. Peregudov, Sergey M. Aldoshin and Pavel A. Troshin
Inorganics 2023, 11(4), 153; https://doi.org/10.3390/inorganics11040153 - 1 Apr 2023
Cited by 1 | Viewed by 2030
Abstract
Perovskite solar cells (PSCs) with p-i-n architecture attracted particular attention from the research community due to their simple and scalable fabrication at low temperatures. However, the operational stability of p-i-n PSCs has to be improved, which requires the development of advanced charge transport [...] Read more.
Perovskite solar cells (PSCs) with p-i-n architecture attracted particular attention from the research community due to their simple and scalable fabrication at low temperatures. However, the operational stability of p-i-n PSCs has to be improved, which requires the development of advanced charge transport interlayers. Fullerene derivatives such as phenyl-C61-butyric acid methyl ester (PC61BM) are commonly used as electron transport layer (ETL) materials in PSCs, though they strongly compromise the device stability. Indeed, it has been shown that PC61BM films actively absorb volatile products resulting from photodegradation of lead halide perovskites and transport them towards top metal electrode. Thus, there is an urgent need for development of new fullerene-based electron transport materials with improved properties, in particular the ability to heal defects on the perovskite films surface and block the diffusion of volatile perovskite photodegradation products. To address this challenge, a systematic variation of organic addends structure should be performed in order to tailor the properties of fullerene derivatives. Herein, we rationally designed a series of fullerene derivatives with different side chains and explored their performance as ETL materials in perovskite solar cells. It has been shown that among all studied compounds, a methanofullerene with thiophene pendant group enables both high efficiency and improved device operational stability. The obtained results suggest that further engineering of fullerene-based materials could pave a way for the development of advanced ETL materials enabling long lifetimes of p-i-n perovskite solar cells. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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15 pages, 7493 KiB  
Article
Simultaneous Quantification of Fullerenes C60 and C70 in Organic Solvents by Excitation–Emission Matrix Fluorescence Spectroscopy
by Ivan V. Mikheev, Viktor A. Verkhovskii, Sofiya M. Byvsheva, Dmitry S. Volkov, Mikhail A. Proskurnin and Vladimir K. Ivanov
Inorganics 2023, 11(4), 136; https://doi.org/10.3390/inorganics11040136 - 23 Mar 2023
Cited by 1 | Viewed by 1337
Abstract
Excitation–emission matrix (EEM) fluorescence spectroscopy of unmodified (pristine) fullerenes C60 and C70 in benzene, toluene, and n-hexane at room temperature was used for their quantification by their solvent-dependent EEM bands specific to each fullerene. The intensity and parameters of fluorescence [...] Read more.
Excitation–emission matrix (EEM) fluorescence spectroscopy of unmodified (pristine) fullerenes C60 and C70 in benzene, toluene, and n-hexane at room temperature was used for their quantification by their solvent-dependent EEM bands specific to each fullerene. The intensity and parameters of fluorescence depend on both the fullerene and solvent and provide the conditions for the quantification of both fullerenes in their mixtures without separation. The detection limits for C60 in n-hexane and C70 in benzene under the selected conditions are 7 and 2 nmol/L, respectively. The approach was tested for model and real mixtures of fullerenes C60 and C70. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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9 pages, 2330 KiB  
Article
H2O·HF@C70: Encapsulation Energetics and Thermodynamics
by Zdeněk Slanina, Filip Uhlík, Xing Lu, Takeshi Akasaka and Ludwik Adamowicz
Inorganics 2023, 11(3), 123; https://doi.org/10.3390/inorganics11030123 - 15 Mar 2023
Viewed by 1117
Abstract
This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which [...] Read more.
This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C84 cages. Full article
(This article belongs to the Special Issue Advances in Fullerene Science)
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