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Pt/onion-like fullerenes as catalyst for direct methanol fuel cell 被引量:3
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作者 GUO Junjie YANG Xiaowei YAO Yanli WANG Xiaomin LIU Xuguang XU Bingshe 《Rare Metals》 SCIE EI CAS CSCD 2006年第z1期305-308,共4页
Onion-like fullerenes synthesized by arc discharge in water were used as support of Pt nanoparticles as electrocatalytic materials for direct methanol fuel cell. Uniform platinum nanoparticles with the average diamete... Onion-like fullerenes synthesized by arc discharge in water were used as support of Pt nanoparticles as electrocatalytic materials for direct methanol fuel cell. Uniform platinum nanoparticles with the average diameter of about 4.3 nm were well dispersed on the surface of onion-like fullerenes by impregnation-reduction method. The morphologies and microstructures of the as-prepared composites were studied by means of XRD and TEM. Electrochemical analysis shows that this kind of nano material may be an excellent candidate to be used as the support of catalyst for methanol electrochemical oxidation. 展开更多
关键词 DMFC arc discharge onion-like fullerenes electrochemical properties
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Studies on Preparation of Onion-like Fullerenes by Vacuum Heat-treatment
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作者 ZhangYan HouLi-feng WangXiao-min LiuXu-guang XuBing-she 《材料热处理学报》 EI CAS CSCD 北大核心 2004年第5期223-224,共2页
Onion-like Fullerenes were produced at high-temperature in vacuum. The morphology of the carbon nano onion-like fullerenes was examined and characterized by high-resolution transmission electron microscopy (HRTEM). It... Onion-like Fullerenes were produced at high-temperature in vacuum. The morphology of the carbon nano onion-like fullerenes was examined and characterized by high-resolution transmission electron microscopy (HRTEM). It can be seen that the nano-sized, onion-like fullerenes possess high degree of graphization. The results suggested that the catalyst is the main factor affecting the size and yield of the fullerenes. The method is very promising for simple mass production. 展开更多
关键词 球壳状碳分子 真空热处理 催化剂 HRTEM
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Fullerenes and derivatives as electrocatalysts: Promises and challenges
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作者 Kun Guo Ning Li +1 位作者 Lipiao Bao Xing Lu 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第1期7-27,共21页
Carbon-based metal-free nanomaterials are promising alternatives to precious metals as electrocatalysts of key energy storage and conversion technologies.Of paramount significance are the establishment of design princi... Carbon-based metal-free nanomaterials are promising alternatives to precious metals as electrocatalysts of key energy storage and conversion technologies.Of paramount significance are the establishment of design principles by understanding the catalytic mechanisms and identifying the active sites.Distinct from sp2-conjugated graphene and carbon nanotube,fullerene possesses unique characteristics that are growingly being discovered and exploited by the electrocatalysis community.For instance,the well-defined atomic and molecular structures,the good electron affinity to tune the electronic structures of other substances,the intermolecular self-assembly into superlattices,and the on-demand chemical modification have endowed fullerene with incomparable advantages as electrocatalysts that are otherwise not applicable to other carbon ma-terials.As increasing studies are being reported on this intriguing topic,it is necessary to provide a state-of-the-art overview of the recent progress.This review takes such an initiative by summarizing the promises and challenges in the electrocatalytic applications of fullerene and its derivatives.The content is structured according to the composition and structure of fullerene,including intact fullerene(e.g.,fullerene composite and superlattices)and fullerene derivatives(e.g.,doped,endohedral,and disintegrated fullerene).The synthesis,characterization,catalytic mechanisms,and deficiencies of these fullerene-based materials are explicitly elaborated.We conclude it by sharing our perspectives on the key aspects that future efforts shall consider. 展开更多
关键词 fullerenE fullerene derivative Metal-free catalyst Structural defect ELECTROCATALYST
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Preparation and Tribological Properties of Onion-like Carbon/Waterborne Polyurethane Coatings
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作者 Fei Xingpeng Jiang Wuhao +3 位作者 Wen Maosheng Xu Yong Hu Kunhong Hu Enzhu 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS CSCD 2024年第2期108-120,共13页
Rice husk powder was used as a carbon source in a high-temperature carbonization reaction for the production of rice husk ash(RHA).Under the catalysis of ferric nitrate,onion-like carbon(OLC)nanomaterial with a partic... Rice husk powder was used as a carbon source in a high-temperature carbonization reaction for the production of rice husk ash(RHA).Under the catalysis of ferric nitrate,onion-like carbon(OLC)nanomaterial with a particle size of approximately 200 nm was successfully prepared and incorporated into waterborne polyurethane(WPU).The tribological properties of the coatings were determined using a controlled-atmosphere tribometer(WMT-2E)under dry-friction conditions.Following the friction test,the friction mechanism was investigated by characterizing the abrasive spot surfaces of the test samples using 3D laser microscopy and scanning electron microscopy/energy dispersive spectrometer.The final results demonstrated that the thermal stability of WPU composite coatings containing various concentrations of OLC nanoparticles was significantly enhanced,binding forces between coatings and steel sheets increased,and hardness improved compared to pure WPU coatings.Tribological tests revealed a notable enhancement in the anti-wear properties of WPU coatings due to the presence of OLC particles.Specifically,the wear rate of the 1.5%OLC/WPU coating was reduced by 45.3%.The coating’s anti-wear mechanism was attributed to the improvement in the mechanical properties of WPU due to OLC,as well as OLC’s participation in the formation of a transfer film under induced friction,which protected the matrix. 展开更多
关键词 biomass carbon onion-like carbon waterborne polyurethane WEAR transfer films
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Synthesis of nano onion-like fullerenes by using Fe/Al_2O_3 as catalyst by chemical vapor deposition 被引量:4
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作者 LIU XuGuang1,2,WANG CunJing1,2,YANG YongZhen1,3,GUO XingMei1,2,WEN HaiRong1,2 & XU BingShe1,3 1 Key Laboratory of Interface Science and Engineering in Advanced Materials,Ministry of Education,Taiyuan University of Tech-nology,Taiyuan 030024,China 2 College of Chemistry and Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,China 3 College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,China 《Chinese Science Bulletin》 SCIE EI CAS 2009年第1期137-141,共5页
Nano-carbon materials were synthesized by the catalytic decomposition of acetylene at 400℃ by using Fe/Al2O3 as catalyst. The product was refluxed in 36% concentrated HCl at 60℃ for 48 h in order to re-move the cata... Nano-carbon materials were synthesized by the catalytic decomposition of acetylene at 400℃ by using Fe/Al2O3 as catalyst. The product was refluxed in 36% concentrated HCl at 60℃ for 48 h in order to re-move the catalyst support. The samples were examined by scanning and high resolution transmission electron microscopy,energy dispersive spectroscopy and X-ray diffraction. The results show that nano onion-like fullerenes encapsulating a Fe3C core were obtained. These had a structure of stacked graphitic fragments,with diameters ranging from 15―50 nm. When the product was further heat-treated at 1100℃ for 2 h,nano onion-like fullerenes with a clear concentric graphitic layer structure were obtained. The growth mechanism of nano onion-like fullerenes encapsulating metal cores is suggested to follow a vapor-solid growth model. 展开更多
关键词 纳米碳材料 化学蒸发沉积作用 合成 增长机制
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Chlorofullerene C_(60)Cl_(6) Enables Efficient and Stable Tin-Based Perovskite Solar Cells
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作者 Jingfu Chen Chengbo Tian +8 位作者 Chao Sun Panpan Yang Wenjing Feng Lingfang Zheng Liu Yang Enlong Hou Jiefeng Luo Liqiang Xie Zhanhua Wei 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第1期176-183,共8页
Tin-based perovskite solar cells(TPSCs)have received great attention due to their eco-friendly properties and high theoretical efficiencies.However,the fast crystallization feature of tin-based perovskites leads to po... Tin-based perovskite solar cells(TPSCs)have received great attention due to their eco-friendly properties and high theoretical efficiencies.However,the fast crystallization feature of tin-based perovskites leads to poor film quality and limits the corresponding device performance.Herein,a chlorofullerene,C_(60)Cl_(6),with six chlorine attached to the C_(60)cage,is applied to modulate the crystallization process and passivate grain boundary defects of the perovskite film.The chemical interactions between C_(60)Cl_(6)and perovskite components retard the transforming process of precursors to perovskite crystals and obtain a high-quality tin-based perovskite film.It is also revealed that the C_(60)Cl_(6)located at the surfaces and grain boundaries can not only passivate the defects but also offer a role in suturing grain boundaries to suppress the detrimental effects of water and oxygen on perovskite films,especially the oxidation of Sn^(2+)to Sn^(4+).As a result,the C_(60)Cl_(6)-based device yields a remarkably improved device efficiency from 10.03%to 13.30%with enhanced stability.This work provides a new strategy to regulate the film quality and stability of TPSCs using functional fullerene materials. 展开更多
关键词 crystallization regulation defect passivation fullerene derivative perovskites solar cell tin-based perovskite
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Formation of mesophase microbeads from bulk mesophase pitch induced by fullerene
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作者 CHEN Wen-sheng LIU Lan-tao +5 位作者 WANG Zheng DUAN Chun-feng ZHANG Xing-wei MA Zhao-kun CHEN Xiao-hong SONG Huai-he 《新型炭材料(中英文)》 SCIE EI CAS CSCD 北大核心 2024年第4期645-654,共10页
A transformation of naphthalene-based coalescenced mesophase pitch(NMP)to mesophase microbeads was achieved by heating a mixture of NMP and fullerene(C_(60)).This is different from the conventional process of the liqu... A transformation of naphthalene-based coalescenced mesophase pitch(NMP)to mesophase microbeads was achieved by heating a mixture of NMP and fullerene(C_(60)).This is different from the conventional process of the liquid-phase carbonization of isotropic pitch to the emergence of carbon microbeads in the matrix and finally their growth to form a 100%anisotropic bulk meso-phase,but rather a reverse transformation.The effects of C_(60) loading and reaction temperature on the morphological transformation of mesophase were investigated by polarizing optical and scanning electron microscopies.The physical changes in the NMP induced by C_(60) were characterized by thermogravimetric analysis,Fourier transform infrared spectroscopy,X-ray diffractometry and Raman spectroscopy.The results show that the coalesced NMP can be converted to a spherical type at 300-320℃ with the addition of 5%C_(60),and the size of the mesophase microbeads increases with increasing temperature.Furthermore,a model is established to ex-plain the unique induction effect of C_(60) in the transformation process.This work makes the morphological transformation of MP con-trollable,and provides a new idea for the understanding and research of mesophase pitch. 展开更多
关键词 Reversible transformation fullerene induction mechanism Mesophase texture π-electron-induced effect Mesophase microbeads
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Doping PCBM with fullerene phosphinate derivatives enhances the interface energy alignment and synergistic passivation capability
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作者 Chengrong Wang Ling Liao +5 位作者 Lisheng Fan Wenqi Ge Bing Fan Qi Huang Rufang Peng Bo Jin 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第11期656-662,共7页
Phenyl-C_(61)-butyric acid methyl ester(PCBM) serves as a common electron transport layer(ETL) in inverted p-i-n structure perovskite solar cells(IPSCs),yet energy barriers and insufficient passivation at the PCBM-per... Phenyl-C_(61)-butyric acid methyl ester(PCBM) serves as a common electron transport layer(ETL) in inverted p-i-n structure perovskite solar cells(IPSCs),yet energy barriers and insufficient passivation at the PCBM-perovskite interface hinder device effectiveness and durability.In this study,we present a series of novel Fullerene Phenylacid Ester Derivatives(FPEDs:FPP,FTPP,FDPP) incorporated into PCBM.Our investigations illustrate that FPEDs effectively act to passivate the perovskite surface by forming robust interactions with uncoordinated Pb^(2+) ions via the phosphine oxide groups present in their molecular structures,thereby enhancing the stability of the devices.Moreover,these additives elevate the energy level of the lowest unoccupied molecular orbital(LUMO) of ETL,diminish the electron injection barrier,and enhance the efficiency of interlayer electron transport.Incorporating FPEDs enhances ETL coverage on the perovskite layer,reducing leakage current significantly.Notably,Devices with PCBM/FTPP achieved a peak PCE of 23.62% and showed superior stability,maintaining 96,8% of the initial PCE after 500 h,while control devices retained merely 80.7% over the same period. 展开更多
关键词 Inverted perovskite solar cells fullerene Phosphonic Esters Synergistic Passivation Energy Level Matching
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Fullerenes中文定名的建议 被引量:1
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作者 吴国庆 《中国科技术语》 1999年第1期20-21,共2页
一)Fulerenes一词仍无令人满意的中文译名,我们曾经建议采用“球碳”或“”的译名,下面先简述提出“球碳”为译名的理由。(1)Fulerenes只含碳元素,是石墨和金刚石的同素异形体,不是化合物,因此称其为“某... 一)Fulerenes一词仍无令人满意的中文译名,我们曾经建议采用“球碳”或“”的译名,下面先简述提出“球碳”为译名的理由。(1)Fulerenes只含碳元素,是石墨和金刚石的同素异形体,不是化合物,因此称其为“某某碳”是合情合理的。“某某碳”按汉... 展开更多
关键词 fullerenE 基础教学 汉语化 负离子 译名 球碳 金刚石 文定 化学概念 化学教学
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Fullerenes的光化学与光物理性质
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作者 马金石 《感光科学与光化学》 CSCD 1992年第3期266-274,共9页
本文对Fullerenes自发现以来在光化学和光物理领域的研究进展,以及它的分离方法进行了综述。
关键词 fullerenes 光化学 光物理 色谱
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Fullerenes分子的键构规则
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作者 汪富泉 张勇 《化学研究与应用》 CAS CSCD 1993年第3期105-106,共2页
Fullerenes分子是科学家在研究碳原子簇过程中发现的一类崭新的有机分子,简单情形是C60。Fullerenes及其衍生物为碳化学打开了—个广阔天地,同时也为固体物理学提供了一个新的研究领域。它还将为材料科学带来新的机会。尽管化学家和物... Fullerenes分子是科学家在研究碳原子簇过程中发现的一类崭新的有机分子,简单情形是C60。Fullerenes及其衍生物为碳化学打开了—个广阔天地,同时也为固体物理学提供了一个新的研究领域。它还将为材料科学带来新的机会。尽管化学家和物理学家为这类新奇的原子簇勾画了许多理论图象,但关于其键构的—般性规则的研究仍然太少。 展开更多
关键词 拓扑学 键构规则 碳60
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Determination of Fullerenes (C60/C70) from the Permian-Triassic Boundary in the Meishan Section of South China 被引量:10
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作者 LIYanfang LIANGHandong +4 位作者 YINHongfu SUNJing CAIHou'an RAOZhu RANFanlin 《Acta Geologica Sinica(English Edition)》 SCIE CAS CSCD 2005年第1期11-15,共5页
Fullerenes (C 60 /C 70 ), clays and rocks near the Permian-Triassic (P/T) boundary in the Meishan section of South China are explored by means of comprehensive analytical techniques, including ultrasonic extraction wi... Fullerenes (C 60 /C 70 ), clays and rocks near the Permian-Triassic (P/T) boundary in the Meishan section of South China are explored by means of comprehensive analytical techniques, including ultrasonic extraction with column purification, high-performance liquid chromatography (HPLC) and matrix assisted laser desorption/ionization time-of- flight mass spectrometry (MALDI TOF MS). The study confirms the existence of fullerenes toward the P/T event boundary and their absence in clays and limestones beyond the boundary. In particular, the white clay, known as the event boundary, contains fullerenes of 0.33 ppb, while the red material, as the first lamina fill of goethite and gypsum on the base of the white clay, contains fullerenes of 1.23 ppb, and the last lamina of 2.50 ppb. Significantly, distinct enrichment of fullerenes is coincident with the disappearance of fossil records of marine species (94%) just at the base of the white clay, implying that geological fullerenes would be one of temporal remnants led by the P/T catastrophic event. This work strongly supports that fullerenes would be one of significant records of the P/T catastrophic event but their origin remains to be studied further. 展开更多
关键词 fullerenes mass extinction PERMIAN-TRIASSIC laminas Meishan section China
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Fullerenes for rechargeable battery applications:Recent developments and future perspectives 被引量:4
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作者 Zhipeng Jiang Yuming Zhao +1 位作者 Xing Lu Jia Xie 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第4期70-79,共10页
The development of high-performance batteries is inseparable from the exploration of new materials.Among them,fullerene C60 as an allotrope of carbon has many unique properties that are beneficial for battery applicat... The development of high-performance batteries is inseparable from the exploration of new materials.Among them,fullerene C60 as an allotrope of carbon has many unique properties that are beneficial for battery applications,including precise structure,controllable derivatization,good solubility,and rich redox chemistry.In this review,we summarize the recent progress of fullerene-based materials in the field of rechargeable batteries and the key issues that need to be solved in the future application of fullerene.We hope this review can provide guidance and stimulate research about the applications of fullerenes in the field of energy storage. 展开更多
关键词 BATTERIES fullerenE Carbon materials Energy storage
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New Solution Method of Pi-Orbital Axis Vector and Its Applications in Fullerenes and Carbon Nanotubes 被引量:1
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作者 白红存 朱萤 +3 位作者 袁妮妮 冀永强 乔卫叶 黄元河 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第5期695-703,共9页
A new solution method to perform the pi-orbital axis vector analysis was developed in this paper. The model of circular cone was built and the solution equations of the pyramidalization angle were obtained based on th... A new solution method to perform the pi-orbital axis vector analysis was developed in this paper. The model of circular cone was built and the solution equations of the pyramidalization angle were obtained based on the model and the space analytic geometry. Our method merely requires the atomic coordinates of the conjugated central atom and the three attached atoms. Moreover, systematic calculations on the pyramidalization angles of fullerenes and carbon nanotubes were performed using the method we developed. The relationship of pyramidalization angle and the stability for the carbon cages and tubes was also discussed. 展开更多
关键词 fullerenes carbon nanotubes nonplanar conjugated molecules POAV
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High stability of the goldalloy fullerenes:A density functional theory investigation of M_(12)@Au_(20)(M=Na,Al,Ag,Sc,Y,La,Lu,and Au) clusters 被引量:1
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作者 张孟 冯晓娟 +2 位作者 赵丽霞 张红雨 罗有华 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第5期431-436,共6页
Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures.We here investigated the structural... Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures.We here investigated the structural and electronic properties of the fullerenes M 12 @Au 20(M=Na,Al,Ag,Sc,Y,La,Lu,and Au),using a first-principles investigation with the density functional theory.It is found that these compound clusters possess a similar cage structure to the icosahedral Au 32 fullerene.La 12 @Au 20 is found to be particularly stable among these clusters.The binding energy of La 12 @Au 20 is 3.43 eV per atom,1.05 eV larger than that in Au 32.The highest occupied molecular orbital-lowest unoccupied molecular orbital(HOMO-LUMO) gap of La 12 @Au 20 is only 0.31 eV,suggesting that it should be relatively chemically reactive. 展开更多
关键词 nanostructures gold fullerenes density functional theory
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Evaluation of Transient Absorption Spectra of N, N, N, N- Tetra - ( p -methylphenyl ) - 4, 4- diamino - 1, 1- diphenyl Ether ( TPDAE ) for Electron Transfer from TPDAE to Fullerenes ( C_(60) / C_(70) ) by Laser Flash Photolysis 被引量:1
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作者 He Ping ZENG 《Chinese Chemical Letters》 SCIE CAS CSCD 2002年第12期1231-1234,共4页
Photoinduced electron transfer processes between fullerenes (C60 / C70) and N, N, N, N tetra - ( p-methylphenyl ) - 4, 4 diamino - 1, 1- diphenyl ether ( TPDAE ) have been studied by nanosecond laser flash photolysis.... Photoinduced electron transfer processes between fullerenes (C60 / C70) and N, N, N, N tetra - ( p-methylphenyl ) - 4, 4 diamino - 1, 1- diphenyl ether ( TPDAE ) have been studied by nanosecond laser flash photolysis. Quantum yields and rate constants of electron transfer from TPDAE to excited triplet state of fullerenes (C60 / C70 ) in benzonitrile have been evaluated by observing the transient absorption bands in the near-IR region where the excited triplet state, radical anion of fullerenes ( C60 / C70 ) and radical cations of TPDAE appear. 展开更多
关键词 Photoinduced electron transfer fullerenes ( C_(60) / C_(70) ) transient absorption bands.
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Mechanical properties of aluminum-based nanocomposite reinforced with fullerenes 被引量:1
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作者 Kwangmin CHOI Jiyeon SEO +1 位作者 Donghyun BAE Hyunjoo CHOI 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2014年第S1期47-52,共6页
The strengthening effect of fullerenes in aluminum matrix composites was investigated. The composites are produced using a two-step ball-milling technique combined with a hot rolling process. First, fullerene aggregat... The strengthening effect of fullerenes in aluminum matrix composites was investigated. The composites are produced using a two-step ball-milling technique combined with a hot rolling process. First, fullerene aggregates, where fullerene molecules initially come together to form giant particles(~200 μm in diameter) via van der Waals bonding, are shattered into smaller particles(~1 μm in diameter) by planetary milling. Second, primarily ball-milled fullerenes are dispersed in aluminum powder via attrition milling. Finally, aluminum/fullerene composite powder is consolidated by hot-rolling at 480 °C. For the composite sheet, grain refinement strengthening and dispersion hardening by fullerenes are accomplished at the same time, thereby exhibiting HV ~222 of Vickers hardness(e.g., ~740 MPa of yield strength) with only 2%(volume fraction) of fullerenes. 展开更多
关键词 ALUMINUM fullerenes ball-milling powder metallurgy COMPOSITES
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BET Surface Area and Porous Structure of Fullerenes and Fullerene Soots
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作者 CHEN Jian-xin SHENG Guo-ying +4 位作者 LIU Shu-ying LIU Zi-yang LIU Zhi-qiang FU Jia-mo ZHANG Xiao-mei 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1999年第1期92-95,共4页
IntroductionAfascinatingsolidblackcondensate(herecaledfulerenesoot)isgeneratedinthegasphaseanddepositeddurin... IntroductionAfascinatingsolidblackcondensate(herecaledfulerenesoot)isgeneratedinthegasphaseanddepositedduringthedischargeinaK... 展开更多
关键词 fullerenes fullerene soots Surface area Pore size distribution ADSORBENT
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Plasma-Chemical Synthesis of Nanosized Powders-Nitrides,Carbides,Oxides,Carbon Nanotubes and Fullerenes
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作者 Katerina ZAHARIEVA Gheorghi VISSOKOV +1 位作者 Janis GRABIS Slavcho RAKOVSKY 《Plasma Science and Technology》 SCIE EI CAS CSCD 2012年第11期980-995,共16页
In this article the plasma-chemical synthesis of nanosized powders (nitrides, car- bides, oxides, carbon nanotubes and fullerenes) is reviewed. Nanosized powders - nitrides, carbides, oxides, carbon nanotubes and fu... In this article the plasma-chemical synthesis of nanosized powders (nitrides, car- bides, oxides, carbon nanotubes and fullerenes) is reviewed. Nanosized powders - nitrides, carbides, oxides, carbon nanotubes and fullerenes have been successfully produced using different techniques, technological apparatuses and conditions for their plasma-chemical synthesis. 展开更多
关键词 plasma nanosized powders nitrides carbides OXIDES carbon nanotubes fullerenes
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Theoretical Studies on Structures and Properties of Endohedral Fullerenes Complexes: XH_n@C_(32)(X=F, O, N, C; n=1―4)
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作者 CHANG Ying-fei HONG Bo SUN Li-li TANG Shu-wei WANG Rong-shun 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2008年第2期220-222,共3页
Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Curren... Theoretical studies on structures and properties of endohedral fullerene complexes formed by encapsulating small molecules of HF, H20, NH3, and CH4 in a C32 fullerene cage, were carried out by ab initio method. Current calculations reveal that these processes to encase them in fullerene are energetically unfavorable because of the small cavity size of C32. The red shift in the F-H stretching frequency indicates the potential existence of hydrogen bonding between the HF molecule and the carbon cage. 展开更多
关键词 Endohedral fullerene C32 Ab initio Stretching frequency Hydrogen bonding
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