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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: closed (25 September 2024) | Viewed by 20685

Special Issue Editor

Dr. Cédric Pardanaud

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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

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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.

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Keywords

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

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Related Special Issue

Published Papers (10 papers)

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Research

17 pages, 5669 KiB  
Article
Stacking Fault Nucleation in Films of Vertically Oriented Multiwall Carbon Nanotubes by Pyrolysis of Ferrocene and Dimethyl Ferrocene at a Low Vapor Flow Rate
by Ayoub Taallah, Shanling Wang, Omololu Odunmbaku, Lin Zhang, Xilong Guo, Yixin Dai, Wenkang Li, Huanqing Ye, Hansong Wu, Jiaxin Song, Jian Guo, Jiqiu Wen, Yi He and Filippo S. Boi
C 2024, 10(4), 91; https://doi.org/10.3390/c10040091 - 12 Oct 2024
Viewed by 679
Abstract
Recent observations of superconductivity in low-dimensional systems composed of twisted, untwisted, or rhombohedral graphene have attracted significant attention. One-dimensional moiré superlattices and flat bands have interestingly been identified in collapsed chiral carbon nanotubes (CNTs), opening up new avenues for the tunability of the [...] Read more.
Recent observations of superconductivity in low-dimensional systems composed of twisted, untwisted, or rhombohedral graphene have attracted significant attention. One-dimensional moiré superlattices and flat bands have interestingly been identified in collapsed chiral carbon nanotubes (CNTs), opening up new avenues for the tunability of the electronic properties in these systems. The nucleation of hexagonal moiré superlattices and other types of stacking faults has also been demonstrated in partially collapsed and uncollapsed carbon nano-onions (CNOs). Here, we report a novel investigation on the dynamics of stacking fault nucleation within the multilayered lattices of micrometer-scale vertically oriented films of multiwall CNTs (MWCNTs), resulting from the pyrolysis of molecular precursors consisting of ferrocene or dimethyl ferrocene, at low vapor flow rates of ~5–20 mL/min. Interestingly, local nucleation of moiré-like superlattices (as stacking faults) was found when employing dimethyl ferrocene as the pyrolysis precursor. The morphological and structural properties of these systems were investigated with the aid of scanning and transmission electron microscopies, namely SEM, TEM, and HRTEM, as well as X-ray diffraction (XRD) and Raman point/mapping spectroscopy. Deconvolution analyses of the Raman spectra also demonstrated a local surface oxidation, possibly occurring on defect-rich interfaces, frequently identified within or in proximity of bamboo-like graphitic caps. By employing high-temperature Raman spectroscopy, we demonstrate a post-growth re-graphitization, which may also be visualized as an alternative way of depleting the oxygen content within the MWCNTs’ interfaces through recrystallization. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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18 pages, 8468 KiB  
Article
One-Stage Synthesis of Microporous Carbon Adsorbents from Walnut Shells—Evolution of Porosity and Structure
by Ilya E. Men’shchikov, Andrey A. Shiryaev, Andrey V. Shkolin, Alexander E. Grinchenko, Elena V. Khozina, Alexey A. Averin and Anatolii A. Fomkin
C 2024, 10(3), 79; https://doi.org/10.3390/c10030079 - 2 Sep 2024
Viewed by 717
Abstract
One-stage synthesis technology for preparing carbon adsorbents with tailored porosity from agricultural waste is worthwhile due to their extensive application value. Thermal gravimetric analysis, low-temperature N2 adsorption, X-ray diffraction (XRD), small-angle X-ray scattering (SAXS), and Raman spectroscopy were used to record the [...] Read more.
One-stage synthesis technology for preparing carbon adsorbents with tailored porosity from agricultural waste is worthwhile due to their extensive application value. Thermal gravimetric analysis, low-temperature N2 adsorption, X-ray diffraction (XRD), small-angle X-ray scattering (SAXS), and Raman spectroscopy were used to record the structure transformations of carbon materials, namely pore development, proceeding in the course of the step-wise pyrolysis of renewable and low-cost raw materials such as walnut shells (WNSs), which was carried out within a temperature range of 240–950 °C in a CO2 flow. The minimum threshold carbonization temperature for preparing nanoporous carbon materials from WNSs, determined by the examination of the N2 adsorption data, was 500 °C. The maximum specific micropore volume and BET surface achieved in the process without holding a material at a specified temperature were only 0.19 cm3/g and 440 m2/g, respectively. The pyrolysis at 400–600 °C produced amorphous sp2 carbon. At a temperature as high as 750 °C, an increase in the X-ray reflection intensity indicated the ordering of graphite-like crystallites. At high burn-off degrees, the size of coherently scattering domains becomes smaller, and an increased background in X-ray patterns indicates the destruction of cellulose nanofibrils, the disordering of graphene stacks, and an increase in the amount of disordered carbon. At this stage, pores develop in the crystallites. They are tentatively assigned to crystallites with sizes of 15–20 nm and to micropores. According to the Raman spectra combined with the XRD and SAXS data, the structure of all the pyrolysis products is influenced by the complex structure of the walnut shell precursor, which comprises cellulose nanofibrils embedded in lignin. This structure was preserved in the initial stage of pyrolysis, and the graphitization of cellulose fibrils and lignin proceeds at different rates. Most of the pores accessible for gas molecules in the resulting carbon materials are associated with former cellulose fibrils. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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10 pages, 2545 KiB  
Article
Low-Temperature Annealing of Nanoscale Defects in Polycrystalline Graphite
by Gongyuan Liu, Hajin Oh, Md Hafijur Rahman, Jing Du, William Windes and Aman Haque
C 2024, 10(3), 76; https://doi.org/10.3390/c10030076 - 26 Aug 2024
Viewed by 1049
Abstract
Polycrystalline graphite contains multi-scale defects, which are difficult to anneal thermally because of the extremely high temperatures involved in the manufacturing process. In this study, we demonstrate annealing of nuclear graphite NBG-18 at temperatures below 28 °C, exploiting the electron wind force, a [...] Read more.
Polycrystalline graphite contains multi-scale defects, which are difficult to anneal thermally because of the extremely high temperatures involved in the manufacturing process. In this study, we demonstrate annealing of nuclear graphite NBG-18 at temperatures below 28 °C, exploiting the electron wind force, a non-thermal stimulus. High current density pulses were passed through the specimens with a very low-duty cycle so that the electron momentum could mobilize the defects without heating the specimen. The effectiveness of this technique is presented with a significant decrease in electrical resistivity, defect counts from X-ray computed tomography, Raman spectroscopy, and nanoindentation-based mechanical characterization. Such multi-modal evidence highlights the feasibility of nanoscale defect control at temperatures about two orders of magnitude below the graphitization temperature. Full article
(This article belongs to the Special Issue Characterization of Disorder in Carbons (2nd Edition))
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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 - 1 Jun 2023
Cited by 6 | Viewed by 2073
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
Cited by 1 | Viewed by 2594
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 1885
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 2534
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 1850
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 2 | Viewed by 1972
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 - 9 Dec 2022
Cited by 4 | Viewed by 3462
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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