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Characterization of Disorder in Carbons (2nd Edition)
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Characterization of Disorder in Carbons (2nd Edition)

A special issue of C (ISSN 2311-5629). This special issue belongs to the section "Carbon Skeleton".

Deadline for manuscript submissions: 25 September 2024 | Viewed by 13731

Special Issue Editor

Dr. Cédric Pardanaud

E-Mail Website
Guest Editor
Laboratoire PIIM (Physique des Interactions Ioniques et Moléculaires), Aix-Marseille Université, Marseille, France
Interests: Raman microscopy; graphene; plasma–wall interactions
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are soliciting contributions to the Special Issue of C, on the topic of the “Characterization of Disorder in Carbons”. Thanks to hybridization, carbon exists in many allotropic forms, from graphene to amorphous carbon, leading to a huge amount of varied applications. Introducing defects in carbon leads to much more possibilities. However, what does “introducing defects” mean exactly? Defects range from 3D to 0D. Depending on their nature, defects can act locally or modify collective macroscopic properties, acting on different scales. Sometimes, defects deteriorate targeted mechanical, electronic, and/or chemical properties and must be eradicated from the material. Sometimes, they give rise to fascinating unpredicted states and must be encouraged in order to optimize or obtain new properties. Characterizing the amount and nature of defects is then a bottleneck in material science applied to carbon materials. So many techniques, from first principles to standard characterization techniques, have been used so far. 

The aim of this Special Issue, devoted to reviews, research articles, or short communications, is to highlight the strengths and to discuss the weaknesses of the relevant techniques, compiling examples applied, but not limited, to relevant disordered carbons, from amorphous carbons to 3D graphene. The aim is also to give a review of the techniques used in the field in order to better characterize the nature of these defects and their influence. The first volume of this Special Issue has published eight interesting papers with 12,558 views. You are welcome to read them and submit some of your work to this issue.

Dr. Cédric Pardanaud
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. C is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • disorder
  • amorphous carbon
  • graphene
  • 3D graphene
  • Raman spectroscopy
  • micro- and nano-materials
  • multiscale-analysis
  • carbon nano-materials
  • experimental research
  • nano structure

Related Special Issue

Published Papers (7 papers)

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Research

11 pages, 19286 KiB  
Article
Synthetic Pitch from Solvent Extraction of Coal as a Source for High-Quality Graphite
by Akshay Gharpure, Randy L. Vander Wal and Sarma Pisupati
C 2023, 9(2), 56; https://doi.org/10.3390/c9020056 - 01 Jun 2023
Cited by 5 | Viewed by 1502
Abstract
This work evaluates the potential for obtaining graphitizable precursors from domestically available coal as a possible solution to the declining availability of high-quality precursors and projected rapid growth driven by demand for synthetic graphite in the US. The graphitizability of a coal-derived synthetic [...] Read more.
This work evaluates the potential for obtaining graphitizable precursors from domestically available coal as a possible solution to the declining availability of high-quality precursors and projected rapid growth driven by demand for synthetic graphite in the US. The graphitizability of a coal-derived synthetic pitch (Synpitch) obtained by a novel solvent extraction process is compared with a commercially available petroleum pitch. The process outlined in this paper offers the advantages of lower temperature, pressure, and hydrogen addition requirement. An upgraded (higher H/C) aromatic pitch with low quinoline insoluble (QI) and ash content is obtained. The distinctions between the pitches have been characterized using Fourier transform infrared spectroscopy, nuclear magnetic resonance, and thermogravimetric analysis/differential scanning calorimetry. The pitches have been graphitized at 2500 °C and characterized by X-ray diffraction and transmission electron microscopy for graphitic quality assessment. The Synpitch showed larger crystallites (by over 50%) and markedly better nanostructure compared to the commercial pitch used in this study. The structural differences between the pitches are highlighted here to explain the significantly better graphitic quality of the Synpitch. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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18 pages, 3263 KiB  
Article
IR Spectroscopy of Vacancy Clusters (Amber Centers) in CVD Diamonds Nanostructured by Fast Neutron Irradiation
by Andrey A. Khomich, Roman Khmelnitskii, Maria Kozlova, Alexander V. Khomich and Victor Ralchenko
C 2023, 9(2), 55; https://doi.org/10.3390/c9020055 - 27 May 2023
Viewed by 1979
Abstract
We investigated the IR absorption spectra of CVD diamond damaged by fast neutrons (>0.1 MeV) with high fluences ranging from 1 × 1018 to 2 × 1019 cm−2 and annealed at temperatures of 200 °C to 1680 °C. After annealing [...] Read more.
We investigated the IR absorption spectra of CVD diamond damaged by fast neutrons (>0.1 MeV) with high fluences ranging from 1 × 1018 to 2 × 1019 cm−2 and annealed at temperatures of 200 °C to 1680 °C. After annealing above 1000 °C, the formation of “amber-centers” (ACs), associated with multivacancy clusters, is detected as deduced from the appearance of a strong absorption line at 4100 cm−1. Moreover, the concentration of the ACs in the irradiated diamond can be an order of magnitude higher than that observed previously in the darkest brown natural diamonds. A number of other absorption lines, including the H1b center at 4936 cm−1 (0.612 eV) and new lines at ~5700 cm−1 (0.706 eV) and 9320 cm−1 (1.155 eV) not reported before in the literature, are observed, and their intensity evolutions at annealing temperatures are documented. At the highest fluences, all the lines show reduced intensities and broadening and spectral shifts due to a very high defect concentration and partial amorphization. The obtained experimental data can be used for the analysis of defect generation, transformations and healing in irradiated synthetic and natural diamonds. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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9 pages, 1447 KiB  
Article
Thermochemistry of the Smallest Hyperbolic Paraboloid Hydrocarbon: A High-Level Quantum Chemical Perspective
by Amir Karton
C 2023, 9(2), 41; https://doi.org/10.3390/c9020041 - 19 Apr 2023
Viewed by 1430
Abstract
[5.5.5.5]hexaene is a [12]annulene ring with a symmetrically bound carbon atom in its center. This is the smallest hydrocarbon with a hyperbolic paraboloid shape. [5.5.5.5]hexaene and related hydrocarbons are important building blocks in organic and materials chemistry. For example, penta-graphene—a puckered 2D allotrope [...] Read more.
[5.5.5.5]hexaene is a [12]annulene ring with a symmetrically bound carbon atom in its center. This is the smallest hydrocarbon with a hyperbolic paraboloid shape. [5.5.5.5]hexaene and related hydrocarbons are important building blocks in organic and materials chemistry. For example, penta-graphene—a puckered 2D allotrope of carbon—is comprised of similar repeating subunits. Here, we investigate the thermochemical and kinetic properties of [5.5.5.5]hexaene at the CCSD(T) level by means of the G4 thermochemical protocol. We find that this system is energetically stable relative to its isomeric forms. For example, isomers containing a phenyl ring with one or more acetylenic side chains are higher in energy by ∆H298 = 17.5–51.4 kJ mol−1. [5.5.5.5]hexaene can undergo skeletal inversion via a completely planar transition structure; however, the activation energy for this process is ∆H‡298 = 249.2 kJ mol−1 at the G4 level. This demonstrates the high configurational stability of [5.5.5.5]hexaene towards skeletal inversion. [5.5.5.5]hexaene can also undergo a π-bond shift reaction which proceeds via a relatively low-lying transition structure with an activation energy of ∆H‡298 = 67.6 kJ mol−1. Therefore, this process is expected to proceed rapidly at room temperature. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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30 pages, 6860 KiB  
Article
On the Highly Ordered Graphene Structure of Non-Graphitic Carbons (NGCs)—A Wide-Angle Neutron Scattering (WANS) Study
by Oliver Osswald, Marc O. Loeh, Felix M. Badaczewski, Torben Pfaff, Henry E. Fischer, Alexandra Franz, Jens-Uwe Hoffmann, Manfred Reehuis, Peter J. Klar and Bernd M. Smarsly
C 2023, 9(1), 27; https://doi.org/10.3390/c9010027 - 27 Feb 2023
Cited by 4 | Viewed by 1905
Abstract
Non-graphitic carbons (NGCs), such as glass-like carbons, pitch cokes, and activated carbon consist of small graphene layer building stacks arranged in a turbostratic order. Both structure features, including the single graphene sheets as well as the stacks, possess structural disorder, which can be [...] Read more.
Non-graphitic carbons (NGCs), such as glass-like carbons, pitch cokes, and activated carbon consist of small graphene layer building stacks arranged in a turbostratic order. Both structure features, including the single graphene sheets as well as the stacks, possess structural disorder, which can be determined using wide-angle X-ray or neutron scattering (WAXS/WANS). Even if WANS data of NGCs have already been extensively reported and evaluated in different studies, there are still open questions with regard to their validation with WAXS, which is usually used for routine characterization. In particular, using WAXS for the damping of the atomic form factor and the limited measured range prevent the analysis of higher-ordered reflections, which are crucial for determining the stack/layer size (La, Lc) and disorder (σ1, σ3) based on the reflection widths. Therefore, in this study, powder WANS was performed on three types of carbon materials (glass-like carbon made out of a phenol-formaldehyde resin (PF-R), a mesophase pitch (MP), and a low softening-point pitch (LSPP)) using a beamline at ILL in Grenoble, providing a small wavelength and thus generating WANS data covering a large range of scattering vectors (0.052 Å−1 < s < 3.76 Å−1). Merging these WANS data with WANS data from previous studies, possessing high resolution in the small s range, on the same materials allowed us to determine both the interlayer and the interlayer structure as accurately as possible. As a main conclusion, we found that the structural disorder of the graphene layers themselves was significantly smaller than previously assumed. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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12 pages, 2450 KiB  
Article
Thermal Transport Study in a Strained Carbon Nanotube and Graphene Junction Using Phonon Wavepacket Analysis
by Jungkyu Park
C 2023, 9(1), 21; https://doi.org/10.3390/c9010021 - 11 Feb 2023
Viewed by 1348
Abstract
This study investigates single-mode phonon scattering from a junction structure consisting of a (6,6) single-walled carbon nanotube (SWCNT) and graphene, subject to mechanical deformation, using phonon wavepacket analysis. Results show that longitudinal acoustic (LA) and transverse acoustic (TA) phonons at low frequencies are [...] Read more.
This study investigates single-mode phonon scattering from a junction structure consisting of a (6,6) single-walled carbon nanotube (SWCNT) and graphene, subject to mechanical deformation, using phonon wavepacket analysis. Results show that longitudinal acoustic (LA) and transverse acoustic (TA) phonons at low frequencies are transmitted more effectively through the SWCNT–graphene junction when the junction is deformed. As low-frequency phonons in LA and TA modes are major energy carriers, it is expected that thermal transport across the SWCNT–graphene junction will be more efficient when the junction is deformed. Interfacial thermal resistance across the SWCNT-graphene junction was calculated using reverse nonequilibrium molecular dynamics (RNEMD). The RNEMD results show that the interfacial thermal resistance decreases when the structure is elongated, deforming the junction between the SWCNT and graphene. However, there was no notable difference in the transmission of twisting (TW) and flexural (FO) phonons when the junction was deformed. The study also showed that the transmission of phonon energy through the SWCNT–graphene junction has a slight dependence on the group velocity of phonons, with phonons having higher group velocities transmitting the junction more effectively. The findings of this research will play a significant role in advancing the development of futuristic electronics by providing a tool for developing 3D carbon nanostructures with high thermal performance under mechanical deformation. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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13 pages, 8865 KiB  
Article
3D Variable Range Hopping Electrical Conduction of a Carbon from Polyaniline Vapor
by Hiromasa Goto
C 2023, 9(1), 9; https://doi.org/10.3390/c9010009 - 12 Jan 2023
Cited by 1 | Viewed by 1584
Abstract
Carbon with a metallic reflection was prepared from polyaniline (PANI) vapor deposited on the inner quartz wall of a furnace. Electron probe microanalyzer analysis proved that the resultant contained carbon, oxygen, nitrogen, and sulfur atoms. A Dysonian line shape with paramagnetic properties was [...] Read more.
Carbon with a metallic reflection was prepared from polyaniline (PANI) vapor deposited on the inner quartz wall of a furnace. Electron probe microanalyzer analysis proved that the resultant contained carbon, oxygen, nitrogen, and sulfur atoms. A Dysonian line shape with paramagnetic properties was observed for the resulting carbon from PANI in the electron spin-resonance spectroscopy measurement. The resistance vs. temperature curve of the carbon indicated semiconductor-insulator properties in a low-temperature range. Electrical conduction in the carbon was carried out with 3D variable range hopping. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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23 pages, 8204 KiB  
Article
OctCarb—A GNU Octave Script for the Analysis and Evaluation of Wide-Angle Scattering Data of Non-Graphitic Carbons
by Oliver Osswald and Bernd M. Smarsly
C 2022, 8(4), 78; https://doi.org/10.3390/c8040078 - 09 Dec 2022
Cited by 3 | Viewed by 2845
Abstract
We present a free software script operating in GNU Octave for the refinement of wide-angle X-ray and neutron scattering (WAXS/WANS) data of non-graphitic carbons (NGCs). The refinement script (OctCarb) is based on the evaluation approach of Ruland and Smarsly (2002). As [...] Read more.
We present a free software script operating in GNU Octave for the refinement of wide-angle X-ray and neutron scattering (WAXS/WANS) data of non-graphitic carbons (NGCs). The refinement script (OctCarb) is based on the evaluation approach of Ruland and Smarsly (2002). As result, up to 14 physically meaningful parameters such as the layer extension La, the stack height Lc, as well as the degree of disorder of the graphenes and their stacking are obtained through a well-established fitting routine. In addition, background scattering based on specific physical phenomena and different correction parameters such as polarization and absorption can be considered. Since the complex mathematical calculations are implemented and performed in the background, with only a few settings to be made, the software was designed to be usable by inexperienced users. As another key feature, Octave and thus OctCarb run on all common operating systems (Windows, MacOS and Linux), and can even be used on high-performance computing clusters (HPCs) to perform multiple calculations at once. In addition to this, the whole refinement can be performed within minutes, and it is possible to tweak and optimize it for special purposes and measuring geometries. These features make OctCarb useful for all scientists dealing with the characterization of NGCs by X-ray or neutron scattering techniques. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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