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Enhancement of hydrophobic, resistive barrier and anticorrosion performance of epoxy coating with addition of Clay-Modified Green Silico-Graphitic Carbon 添加粘土改性的绿色硅石墨碳可提高环氧涂料的疏水、电阻屏障和防腐性能
Q3 Materials Science Pub Date : 2024-03-22 DOI: 10.1016/j.cartre.2024.100347
Anu Verma , Chandra Sekhar Tiwary , Jayanta Bhattacharya

Under this study, a straightforward method for producing clay-modified silico-graphitic carbon (CGSGC) was developed and applied to create CGSGC/epoxy coatings for carbon steel (CS). The CGSGC was synthesized using a mixture of 25 % pond clay, and 75 % remnant agricultural biomass by mass via pyrolysis route. The aim was to evaluate the barrier and anti-corrosion properties of these coatings. The results demonstrated that adding 0.1 wt.% of CGSGC in the epoxy (EP) matrix enhanced its anti-corrosion inhibition capabilities by 99.8 % when compared with standard EP coating. The 0.1 wt.% CGSGC/EP mixed coating also exhibited robust hydrophobicity with WCA of 142.2° and thermal stability up to 250 °C with 2–3 % coating weight reduction. The microhardness of the optimized sample shows a 59.18 % improvement compared to standard EP coating. SEM images revealed improved EP compactness and reduction in microstructural defects (holes and cracks), with the incorporation of 0.1 wt.% CGSGC. 3D profilometry showed a smoother surface for the 0.1 wt.% CGSGC/EP coating. Similar such materials, while being abundantrly and renewably available, can be a safer alternative to conventional hazardous chemicals for protecting carbon steel from corrosion; not to mention the carbon credit benefits they entail.

本研究开发了一种生产粘土改性硅质石墨碳(CGSGC)的简单方法,并将其应用于碳钢(CS)的 CGSGC/ 环氧涂层。CGSGC 是使用 25% 的池塘粘土和 75% 的残余农业生物质通过热解途径合成的。目的是评估这些涂层的阻隔性和防腐蚀性能。结果表明,与标准 EP 涂层相比,在环氧树脂(EP)基体中添加 0.1 wt.% 的 CGSGC 可将其防腐蚀抑制能力提高 99.8%。0.1 wt.% CGSGC/EP 混合涂层还表现出强大的疏水性(WCA 为 142.2°)和高达 250 °C 的热稳定性(涂层重量减少 2-3%)。与标准 EP 涂层相比,优化样品的显微硬度提高了 59.18%。SEM 图像显示,加入 0.1 wt.% 的 CGSGC 后,EP 的致密性提高,微观结构缺陷(孔洞和裂缝)减少。三维轮廓测量显示,0.1 wt.% CGSGC/EP 涂层的表面更加光滑。类似的材料可大量再生利用,是保护碳钢免受腐蚀的传统危险化学品的更安全的替代品,更不用说其带来的碳信用额度收益了。
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引用次数: 0
Rhombohedral stacking-faults in exfoliated highly oriented pyrolytic graphite 剥离高取向热解石墨中的斜方体堆积断层
Q3 Materials Science Pub Date : 2024-03-20 DOI: 10.1016/j.cartre.2024.100345
Filippo Boi , Cheng-Yang Lee , Shanling Wang , Hansong Wu , Lei Li , Lin Zhang , Jiaxin Song , Yixin Dai , Ayoub Taallah , Omololu Odunmbaku , Anna Corrias , Aleksandra Baron-Wiechec , Shuping Zheng , Salvatore Grasso

The recent observation of possible granular superconductivity in highly oriented pyrolytic graphite (HOPG) has attracted significant research interest. Here we report a novel investigation on the structural-properties of exfoliated-HOPG. We investigated two types of exfoliation methods, involving either a full (method-1) or partial (method-2) contact between adhesive tape and the main HOPG. Structural characterization was obtained by employing X-ray diffraction (XRD), Raman spectroscopy and electron microscopy (SEM). In particular, Raman point and mapping spectroscopy revealed significant structural-transitions from ABA (Bernal) to ABC (rhombohedral) stacking (stacking-faults), in those samples obtained with the method-2. Interestingly, strained regions exhibiting structural-deformations with a ridge-like morphology were reproducibly identified. The acquired Raman-spectra revealed a local enhancement of the D and D’ bands-intensity together with contributions arising from Electronic Raman Scattering (ERS) across the band-gap of rhombohedral-graphite, at middle (∼1870 cm−1) and high (∼ 2680 cm−1) frequency. HRTEM of the samples produced with the method-2 allowed also for the identification of local-coexistence of ripplocation-like defects with moiré superlattices, an indicator of non-uniform c-axis configuration.

最近在高取向热解石墨(HOPG)中观察到可能存在粒状超导现象,这引起了研究人员的极大兴趣。在此,我们报告了一项关于剥离型 HOPG 结构特性的新研究。我们研究了两种剥离方法,包括胶带与主 HOPG 之间的完全接触(方法-1)或部分接触(方法-2)。通过使用 X 射线衍射 (XRD)、拉曼光谱和电子显微镜 (SEM) 获得了结构特征。其中,拉曼光谱点和绘图光谱显示,在使用方法-2 获得的样品中,存在从 ABA(贝纳尔)堆叠到 ABC(斜方体)堆叠(堆叠断层)的显著结构转变。有趣的是,呈现出脊状形态结构变形的应变区域被重复识别出来。获得的拉曼光谱显示,D 和 D'波段强度局部增强,同时在中频(∼ 1870 cm-1)和高频(∼ 2680 cm-1),斜方体石墨带隙的电子拉曼散射(ERS)也有贡献。对使用方法-2 制成的样品进行 HRTEM 分析,还能确定局部存在的波纹状缺陷与摩尔超晶格,这是非均匀 c 轴配置的一个指标。
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引用次数: 0
Evaluation of zinc-ion hybrid super-capacitor based on chemically activated (KOH/H3PO4) ground nutshell biochar 评估基于化学活化(KOH/H3PO4)研磨果壳生物炭的锌离子混合超级电容器
Q3 Materials Science Pub Date : 2024-03-19 DOI: 10.1016/j.cartre.2024.100341
Manisha Gautam , Tarun Patodia , Pushpendra Kushwaha , Madhu Agrawal , Kanupriya Sachdev Prof. , Himmat Singh Kushwaha

In the realm of advancing energy storage technologies, the efficacy of natural biomass sources in mitigating environmental constraints has gained prominence. This study delves into the evolving landscape of energy storage devices, specifically batteries, super-capacitors, and the nascent domain of zinc-ion hybrid super-capacitors (ZIHSC). The focus centers on biomass-derived highly activated carbon, a burgeoning field of research esteemed for its diversity, environmental compatibility, distinctive structural attributes, and unique surface characteristics. This investigation presents a comparative analysis of activated carbons derived from ground nutshell (GS) in the context of ZIHSC applications. Emphasis is placed on the significance of a straightforward biochar synthesis process and subsequent chemical activation. The activated biochar, denoted as GS-H3PO4 and synthesized using H3PO4, exhibits a discernibly higher Brunauer Emmett Teller (B.E.T.) surface area when juxtaposed with pre-carbonized ground nutshell (GS-Biochar).The ZIHSC cell incorporating GS-H3PO4 manifests noteworthy energy density metrics, registering at 50.28 Wh Kg−1 (100 W Kg−1) and 11 Wh Kg−1 (2 kW Kg−1). Additionally, it demonstrates a specific capacitance of 199 F g−1 (2 mV s−1). These findings underscore the promising potential of H3PO4-derived activated carbon in optimizing cathode performance for Zinc-ion hybrid super-capacitors. This study contributes to the growing understanding of biomass-derived materials, offering insights into the nuanced interplay between synthesis methods and electrochemical properties, crucial for advancing sustainable energy storage solutions.

在不断进步的储能技术领域,天然生物质能源在缓解环境限制方面的功效日益突出。本研究深入探讨了不断发展的储能设备,特别是电池、超级电容器和新兴的锌离子混合超级电容器(ZIHSC)领域。研究重点集中在生物质衍生的高活性碳上,这是一个新兴的研究领域,因其多样性、环境兼容性、独特的结构属性和独特的表面特征而备受推崇。本研究以 ZIHSC 应用为背景,对从碎果壳(GS)中提取的活性炭进行了比较分析。重点在于直接的生物炭合成过程和随后的化学活化的重要性。使用 H3PO4 合成的活化生物炭被命名为 GS-H3PO4,与预先碳化的碎果壳(GS-Biochar)相比,它的布鲁纳-艾美特-特勒(B.E.T.)表面积明显更高。此外,它的比电容为 199 F g-1(2 mV s-1)。这些发现强调了 H3PO4 衍生活性炭在优化锌离子混合超级电容器阴极性能方面的巨大潜力。这项研究加深了人们对生物质衍生材料的了解,深入揭示了合成方法与电化学性能之间微妙的相互作用,这对推进可持续能源存储解决方案至关重要。
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引用次数: 0
Small-angle x-ray scattering analysis of carbon fiber voids considering void length distribution 考虑空隙长度分布的碳纤维空隙小角 X 射线散射分析
Q3 Materials Science Pub Date : 2024-03-18 DOI: 10.1016/j.cartre.2024.100346
Daisuke Kimura , Masahiko Demura , Kenji Nagata , Toshihira Irisawa , Yoshiki Sugimoto , Wataru Takarada , Masatoshi Shioya

The analysis method proposed by Ruland et al. is widely used to analyze the void lengths in carbon fibers, but it could not apply to mesophase pitch-based carbon fibers. We thought that the reason for the inability to analyze pitch-based carbon fibers was the length distribution of voids that Ruland neglected. We investigated an analytical method that considers the length distribution of voids in carbon fibers. The proposed new method could be applied to various carbon fibers from polyacrylonitrile and mesophase pitch. The analysis results revealed that the average length of voids in mesophase pitch-based carbon fibers is not only long but also widely distributed. On the other hand, the voids of carbon fibers tend to be longer as the crystallite length is longer in both polyacrylonitrile-based and mesophase-based carbon fibers. It suggests that the growth of void length is strongly influenced by the growth of crystallites in the plane direction.

Ruland 等人提出的分析方法被广泛用于分析碳纤维中的空隙长度,但却无法应用于介相沥青基碳纤维。我们认为无法分析沥青基碳纤维的原因是 Ruland 忽视了空隙的长度分布。我们研究了一种考虑碳纤维中空隙长度分布的分析方法。所提出的新方法可应用于聚丙烯腈和间相沥青的各种碳纤维。分析结果表明,介相沥青基碳纤维中空隙的平均长度不仅很长,而且分布广泛。另一方面,无论是聚丙烯腈基碳纤维还是介相沥青基碳纤维,其空隙都趋于变长,因为晶体长度变长了。这表明,空隙长度的增长在很大程度上受晶体在平面方向上生长的影响。
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引用次数: 0
Thermonanomechanics of graphene oxide-M13 bacteriophage nanocomposites -towards graphene-based nanodevices 氧化石墨烯-M13噬菌体纳米复合材料的热变形力学--面向石墨烯基纳米器件
Q3 Materials Science Pub Date : 2024-03-17 DOI: 10.1016/j.cartre.2024.100343
Kate Stokes , Yiwei Sun , Haowei Zhang , Paolo Passaretti , Henry White , Pola Goldberg Oppeneheimer

The self-assembly of graphene oxide (GO) and M13 bacteriophage results in the formation of micro-porous structures, known as GraPhage13 aerogels (GPA). Given the limited applications of aerogels in industry due to their nanomechanical properties, along with the previously observed temperature-dependent characteristics in graphene-based nanocomposites, a thorough exploration of the thermosensitive nanomechanical properties of GPA is essential. Herein, a comprehensive characterisation of the morphology, composition, and spectroscopic analysis of the GPA for a range of temperatures has been conducted and correlated with its nanomechanical properties. Elevated temperatures have been found to lead to gradual removal of oxygen-containing functional groups (OCFGs) from GPA, resulting in increased structural defects and reduced stiffness. Notably, unique nanomechanical behaviours of GPA have been further identified, where the thermal expansion of sp3 bonds exceeds that of a crystalline sp3 structure, while the thermal contraction of sp2 bonds in GPA is found to be between graphite and GO. This underscores the impact of GO functionalisation on the thermal expansion behaviour of GPA. The obtained insights enhance the overall comprehension of the temperature annealing impact on GPA and highlight the tunability of its nanomechanical properties, showcasing a broad potential of this novel nanocomposite across a diverse range of applications.

氧化石墨烯(GO)和 M13 噬菌体的自组装形成了微孔结构,即 GraPhage13 气凝胶(GPA)。由于气凝胶的纳米力学性能,以及之前观察到的石墨烯基纳米复合材料随温度变化的特性,气凝胶在工业中的应用非常有限,因此对 GPA 的热敏纳米力学性能进行深入探讨至关重要。在此,我们对 GPA 在一定温度范围内的形态、组成和光谱分析进行了综合表征,并将其与纳米力学性能联系起来。研究发现,温度升高会导致 GPA 中的含氧官能团(OCFGs)逐渐去除,从而导致结构缺陷增加和刚度降低。值得注意的是,还进一步发现了 GPA 独特的纳米力学行为,其中 sp3 键的热膨胀超过了晶体 sp3 结构,而 GPA 中 sp2 键的热收缩介于石墨和 GO 之间。这强调了 GO 功能化对 GPA 热膨胀行为的影响。所获得的见解增强了对温度退火对 GPA 影响的整体理解,突出了其纳米力学性能的可调性,展示了这种新型纳米复合材料在各种应用领域的广泛潜力。
{"title":"Thermonanomechanics of graphene oxide-M13 bacteriophage nanocomposites -towards graphene-based nanodevices","authors":"Kate Stokes ,&nbsp;Yiwei Sun ,&nbsp;Haowei Zhang ,&nbsp;Paolo Passaretti ,&nbsp;Henry White ,&nbsp;Pola Goldberg Oppeneheimer","doi":"10.1016/j.cartre.2024.100343","DOIUrl":"https://doi.org/10.1016/j.cartre.2024.100343","url":null,"abstract":"<div><p>The self-assembly of graphene oxide (GO) and M13 bacteriophage results in the formation of micro-porous structures, known as GraPhage13 aerogels (GPA). Given the limited applications of aerogels in industry due to their nanomechanical properties, along with the previously observed temperature-dependent characteristics in graphene-based nanocomposites, a thorough exploration of the thermosensitive nanomechanical properties of GPA is essential. Herein, a comprehensive characterisation of the morphology, composition, and spectroscopic analysis of the GPA for a range of temperatures has been conducted and correlated with its nanomechanical properties. Elevated temperatures have been found to lead to gradual removal of oxygen-containing functional groups (OCFGs) from GPA, resulting in increased structural defects and reduced stiffness. Notably, unique nanomechanical behaviours of GPA have been further identified, where the thermal expansion of <em>sp<sup>3</sup></em> bonds exceeds that of a crystalline <em>sp<sup>3</sup></em> structure, while the thermal contraction of <em>sp<sup>2</sup></em> bonds in GPA is found to be between graphite and GO. This underscores the impact of GO functionalisation on the thermal expansion behaviour of GPA. The obtained insights enhance the overall comprehension of the temperature annealing impact on GPA and highlight the tunability of its nanomechanical properties, showcasing a broad potential of this novel nanocomposite across a diverse range of applications.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000245/pdfft?md5=61c20b5d412f4a7ffc4a839c695cc48e&pid=1-s2.0-S2667056924000245-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140187718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The impact of nitrogen-doped reduced graphene oxide reinforcement on the thermal and mechanical properties of CFRP 掺氮还原氧化石墨烯增强材料对 CFRP 热性能和机械性能的影响
Q3 Materials Science Pub Date : 2024-03-17 DOI: 10.1016/j.cartre.2024.100344
Tahir Soyugüzel , Hülya Kaftelen-Odabaşı , Zahit Mecitoğlu

This study used experimental methods to investigate the impact of nitrogen-doped reduced graphene oxide particles (ND-RGOP) reinforcement on thermal and mechanical properties of unidirectional carbon fiber/ epoxy composites (CFRP). In the results, storage modulus and loss modulus significantly increase with the ND-RGOP addition. Besides, glass transition temperature is enhanced with the addition of 0.4 wt% ND-RGOP. In tensile mode, when compared to the baseline (0 weight% ND-RGOP) composites, the elastic modulus in the 0° direction (E1) enhanced by 8.25 % and 11.39 % with 0.4 (0.4 weight%) and 0.8 (0.8 weight%) ND-RGOP addition, respectively. Besides, the ultimate tensile strength of the 0.4 ND-RGOP/CFRP composites significantly reduced by 16.33 % and 53.08 % in both 0° and 90° directions, respectively, as a result of the fracture mechanism changing from fiber pull out and fiber cracking to fiber breakage which was confirmed by SEM investigations. Furthermore, both the compressive modulus and the shear modulus increased with ND-RGOP reinforcement over 10 %, although the ultimate compressive strength decreases with low ND-RGOP reinforcement. In conclusion, low concentrations of ND-RGOP addition improves the thermal and mechanical properties of CFRP laminates in elastic region, although high concentrations of ND-RGOP decreases the thermal properties.

本研究采用实验方法研究了氮掺杂还原氧化石墨烯颗粒(ND-RGOP)增强对单向碳纤维/环氧树脂复合材料(CFRP)的热性能和力学性能的影响。结果表明,添加 ND-RGOP 后,储能模量和损耗模量明显增加。此外,添加 0.4 wt% 的 ND-RGOP 还能提高玻璃化转变温度。在拉伸模式下,与基线(0 重量% ND-RGOP)复合材料相比,添加 0.4(0.4 重量%)和 0.8(0.8 重量%)ND-RGOP 后,0° 方向的弹性模量(E1)分别提高了 8.25 % 和 11.39 %。此外,0.4 ND-RGOP/CFRP 复合材料在 0° 和 90° 方向上的极限拉伸强度分别显著降低了 16.33 % 和 53.08 %,这是由于断裂机制从纤维拉出和纤维开裂转变为纤维断裂,这一点已被扫描电镜研究证实。此外,当 ND-RGOP 增强量超过 10%时,压缩模量和剪切模量都会增加,但当 ND-RGOP 增强量较低时,极限压缩强度会降低。总之,低浓度的 ND-RGOP 可改善 CFRP 层压板弹性区域的热性能和机械性能,但高浓度的 ND-RGOP 会降低热性能。
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引用次数: 0
Experimental research on optimizing carbon materials for filtration applications in medicine 关于优化医疗过滤应用碳材料的实验研究
Q3 Materials Science Pub Date : 2024-03-16 DOI: 10.1016/j.cartre.2024.100338
Assiya Nuraly , Alibek Mutushev , Aigul Tuleibayeva , Juan Maria Gonzalez-Leal

In the present investigation, carbonized rice husk (CRH) were used as a feedstock for obtaining experimental samples of a carbon monolith. The choice of carbonized rice husk is due to environmental friendliness and availability, optimal physico-chemical and structural features. CRH was obtained by carbonization of rice husks in steam at 900–950 °C, followed by demineralization of 2–15 % nitric acid. The article is devoted to the study of carbon material for use in medicine. In this work, 9 samples of a carbon monolith with different ratios of components were obtained. The samples were obtained on the basis of CRH and plastic mass, which were used as binders. A sample with optimal characteristics was determined: sorption capacity 75.6 %, specific surface according to the multi-current BET method 360.56 m2, sorption of ethyl alcohol in biological media 50 %. Sorption capacity was determined using methylene blue dye, which simulates medium molecular weight toxicants. The specific surface area was measured on a sorbtometer using the multiprecision BET method, and the sorption of ethyl alcohol in biological media was determined on a chromatograph. It has been established that the carbon-silicon composition of the sorbent has the mildest sorption compared to the pure carbon composition. Sample No. 8 has a high specific surface area and sorption capacity, which will allow it to absorb a wide range of toxins of various origins, including biological fluids

在本研究中,碳化稻壳(CRH)被用作获得碳单质实验样品的原料。选择碳化稻壳的原因在于其环保性和可用性,以及最佳的物理化学和结构特征。在 900-950 °C 的蒸汽中对稻壳进行碳化,然后用 2-15 % 的硝酸进行脱盐处理,即可获得 CRH。这篇文章专门研究了用于医药的碳材料。在这项工作中,获得了 9 个具有不同成分比例的碳单质样品。这些样品是在 CRH 和塑料块(用作粘合剂)的基础上获得的。确定了具有最佳特性的样品:吸附能力 75.6%,根据多流 BET 法测定的比表面 360.56 m2,生物介质中乙醇的吸附率 50%。吸附能力是用亚甲蓝染料测定的,亚甲蓝染料模拟中等分子量的有毒物质。比表面积在吸附仪上用多精度 BET 法测定,乙醇在生物介质中的吸附量在色谱仪上测定。结果表明,与纯碳成分相比,碳硅成分的吸附剂具有最温和的吸附性。8 号样品具有较高的比表面积和吸附能力,可吸附各种来源的毒素,包括生物液
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引用次数: 0
Synthesis and characterization of graphene oxide (GO) for the removal of lead ions in water 用于去除水中铅离子的氧化石墨烯 (GO) 的合成与表征
Q3 Materials Science Pub Date : 2024-03-16 DOI: 10.1016/j.cartre.2024.100339
L.S. Mokoena, J.P. Mofokeng

The synthesis and characterization of graphene oxide (GO) for water related applications has become an increasing area of research. GO was prepared via Hummer's method, and analysed for structure, morphology, thermal stability, and the ability to remove heavy lead ions from solution. In FTIR analyses, hydroxyl, carboxyl and ester groups were found to be on the structure of GO. XRD showed the interlayer spacing to have increased from graphite to graphene oxide, whereby the average crystallite size of GO was 16.13. Then SEM confirmed the morphology of GO to be exfoliated and wrinkled, with stacked layers. In TGA, EG degraded in a single step, while GO degraded in three distinct steps. When using AAS to analyse the Pb (II) ion intake properties of GO, it showed a maximum adsorption of 98.1% for 600 ppm lead ion solution. The Freundlich isotherm model was consistent with this adsorption, meaning that adsorption took place on a heterogenous surface, on a multilayer basis. The value of n for this isotherm was 0.1474, implying a dominant chemical adsorption. A significant contribution was done to the structure of GO, with its metal adsorption properties clearly portrayed.

用于水相关应用的氧化石墨烯(GO)的合成和表征已成为一个日益重要的研究领域。通过 Hummer 方法制备了 GO,并对其结构、形态、热稳定性以及从溶液中去除重铅离子的能力进行了分析。傅立叶变换红外光谱分析发现,GO 的结构中含有羟基、羧基和酯基。XRD 显示,层间距从石墨增加到了氧化石墨烯,因此 GO 的平均结晶尺寸为 16.13。然后,扫描电子显微镜(SEM)证实 GO 的形态为剥离和皱褶,层层堆叠。在热重分析中,EG 的降解过程只有一步,而 GO 的降解过程则有三个不同的步骤。当使用 AAS 分析 GO 的铅(II)离子吸附特性时,它对 600 ppm 铅离子溶液的最大吸附率为 98.1%。Freundlich 等温线模型与这种吸附相一致,这意味着吸附是在多层的异质表面上进行的。该等温线的 n 值为 0.1474,意味着化学吸附占主导地位。这对 GO 的结构做出了重大贡献,其金属吸附特性清晰可见。
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引用次数: 0
System of metastable volume-localized electronic states in positively charged semiconductor single-wall carbon nanotubes 带正电的半导体单壁碳纳米管中的可蜕变体积定位电子态系统
Q3 Materials Science Pub Date : 2024-03-15 DOI: 10.1016/j.cartre.2024.100340
S.A. Votyakov , A.V. Osadchy , E.D. Obraztsova

The volume-localized electronic states (SAMOs) with a maximum of their electron wave functions located in the cavity of nanomaterials have been experimentally and theoretically demonstrated in a fullerene. The existence of SAMOs in single-wall carbon nanotubes (SWCNTs) was also predicted theoretically. In the present paper, these volume states in semiconductor SWCNTs were theoretically investigated using numerical quantum modeling based on density functional theory (DFT). It is shown that the well appears in the center of the tube, whose depth increases with increasing positive charge, since the total potential of a positively charged structure can be represented as the sum of the Coulomb potential and the potential of the atoms of the tube wall. In this context, in addition to the well-studied surface-localized states, states localized in the volume of the cylinder also occur. Using the components of the electric transition dipole moment, the lifetime of the volume states was preliminarily estimated in comparison to the lifetime of the ordinary surface states.

在富勒烯中,体积定位电子态(SAMOs)的电子波函数最大值位于纳米材料的空腔中,这一点已在实验和理论上得到证实。理论上也预测了单壁碳纳米管(SWCNT)中 SAMO 的存在。本文利用基于密度泛函理论(DFT)的数值量子建模对半导体 SWCNT 中的这些体积态进行了理论研究。研究表明,由于正电结构的总电势可以表示为库仑电势和管壁原子电势之和,因此井出现在管的中心,其深度随着正电荷的增加而增加。在这种情况下,除了已被充分研究的表面局域态之外,圆柱体体积内的局域态也会出现。通过电转换偶极矩的分量,我们初步估算出了体积态的寿命,并与普通表面态的寿命进行了比较。
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引用次数: 0
Topology of boron substitutional defects in single-walled carbon nanotubes: A first-principles study 单壁碳纳米管中硼替代缺陷的拓扑结构:第一原理研究
Q3 Materials Science Pub Date : 2024-03-08 DOI: 10.1016/j.cartre.2024.100337
Wutthisak Prachamon , Oruethai Jaiboon , Sittipong Komin , Chesta Ruttanapun , Sukit Limpijumnong

This is a theoretical study of boron-doped single-walled carbon nanotubes. The same topology of primitive nanodomains, located at different positions on single-walled carbon nanotubes, leads to different electronic band structures. We propose a ϕ term. Density functional theory was corrected for van der Waals interactions and used to carry out the periodic boundary condition geometry optimization, where boron formed the topologies of primitive nanodomains. The calculated bulk structure and local structure spectroscopic parameters can be used for comparison with experimental results to confirm the theoretical models.

这是对掺硼单壁碳纳米管的理论研究。位于单壁碳纳米管不同位置的原始纳米域的相同拓扑结构会导致不同的电子带结构。我们提出了一个 ϕ 项。密度泛函理论对范德华相互作用进行了校正,并用于进行周期性边界条件几何优化,硼形成了原始纳米域的拓扑结构。计算得到的整体结构和局部结构光谱参数可用于与实验结果进行比较,以证实理论模型。
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引用次数: 0
期刊
Carbon Trends
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