发布求助
文献互助 智能选刊 最新文献

Fullerene Science and Technology最新文献

筛选
英文 中文
Near-Infrared Laser-Induced Decomposition of C60 Dissolved in Toluene 近红外激光诱导分解溶解于甲苯中的C60
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351416
L. Juha, B. Ehrenberg, S. Couris, E. Koudoumas, V. Hamplová, Z. Pokorná, A. Müllerová, M. Pavel
{"title":"Near-Infrared Laser-Induced Decomposition of C60 Dissolved in Toluene","authors":"L. Juha, B. Ehrenberg, S. Couris, E. Koudoumas, V. Hamplová, Z. Pokorná, A. Müllerová, M. Pavel","doi":"10.1080/10641220009351416","DOIUrl":"https://doi.org/10.1080/10641220009351416","url":null,"abstract":"Abstract In this paper we describe the efficient and substantial decomposition of C60 in toluene solution, induced by moderate intensity (I = 20 - 55 MW cm−2) near infrared (γ = 1064 nm) laser radiation. This behavior is surprising since both uncharged fullerene and toluene do not have any absorption bands at this wavelength. The decomposition efficiency and products are investigated with UV-Vis absorption spectrophotometry and high-performance liquid-chromatography (HPLC). Possible mechanisms of the fullerene decomposition are discussed.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"1 1","pages":"319 - 336"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77491987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computations of Low-Energy Non-Icosahedral Structures of C6− 60 C6−60低能非二十面体结构的计算
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351421
Z. Slanina, F. Uhlík, J. François, E. Ōsawa
{"title":"Computations of Low-Energy Non-Icosahedral Structures of C6− 60","authors":"Z. Slanina, F. Uhlík, J. François, E. Ōsawa","doi":"10.1080/10641220009351421","DOIUrl":"https://doi.org/10.1080/10641220009351421","url":null,"abstract":"Abstract Owing to the three-fold degeneracy of the LUMO in C60, its hexa-anion is not subjected to Jahn-Teller distortions. In contrast to the accepted presumptions, however, computations at the MNDO, AMI, PM3, SAM1, HF/STO-3G, HF/3-21G, and HF/4-31G levels show that the completely relaxed, non-icosahedral cage of C6− 60is lower in energy. The computed energy gain varies between 60 and 150 kJ/mol and thus, it is consistently significant (the most sophisticated approach, HF/4-31G, yields 93 kJ/mol). The longest C-C bond in the relaxed structures is at most computed 0.05 Å longer compared to the 5/6 bond in the icosahedral C6− 60The symmetry of C6− 60is relaxed to D2 A C2v, isomer is discussed, too.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"343 1","pages":"403 - 415"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91458462","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
A Computational Treatment of 35 IPR Isomers of C88 C88 35种IPR异构体的计算处理
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351422
Z. Slanina, F. Uhlík, M. Yoshida, E. Ōsawa
{"title":"A Computational Treatment of 35 IPR Isomers of C88","authors":"Z. Slanina, F. Uhlík, M. Yoshida, E. Ōsawa","doi":"10.1080/10641220009351422","DOIUrl":"https://doi.org/10.1080/10641220009351422","url":null,"abstract":"Abstract The complete sets of 35 isolated-pentagon-rule (IPR) isomers of C88 is described by the SAM1 (Semi-Ab-initio Model 1) quantum-chemical method. The separation energetics is also computed at the HF/STO-3G, HF/3-21G, and HF/4-31G levels. The SAM1 and HF/4-31G data mostly agree within a few kJ/mol. As the SAM1 energetics does not reproduce the recent NMR observations, entropy contributions are included, too, being based on the harmonic-oscillator and rigid-rotator model. Considerable temperature effects on the relative stabilities in the system are found. The ground-state structure of C88 is a C 3 isomer, however, with an increase of temperature a C 2 structure becomes important. At still higher temperatures a near C 2 species is dominant. The results can be viewed as a good agreement with the available observations, and they further expand the family of the IPR sets where the thermodynamic equilibrium treatment allows for a satisfactory support of observations.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"143 1","pages":"417 - 432"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78204604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
C60(NO2)2: Quantum-Chemical Evaluations of Structure, Energetics, and Vibrational Spectra C60(NO2)2:结构、能量学和振动光谱的量子化学评价
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351418
Z. Slanina, T. Sugiki, Xiang Zhao, Shyi-Long Lee, L. Chiang, E. Ōsawa
{"title":"C60(NO2)2: Quantum-Chemical Evaluations of Structure, Energetics, and Vibrational Spectra","authors":"Z. Slanina, T. Sugiki, Xiang Zhao, Shyi-Long Lee, L. Chiang, E. Ōsawa","doi":"10.1080/10641220009351418","DOIUrl":"https://doi.org/10.1080/10641220009351418","url":null,"abstract":"Abstract The complete PM3 structural optimizations are reported for all 23 positional isomers of C60(NO2)2 and interesting symmetry reductions are found. There are two low energy structures while all the remaining species are separated by more than 10 kcal/mol from the computed ground state. In the ground state the two nitro groups are placed in para position on one hexagon. The next lowest structure is produced by addition to one 6/6 (double) bond of the cage. The species highest in energy are separated by more than 50 kcal/mol from the ground state. IR vibrational spectra are also predicted for the low-energy structures.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"118 1","pages":"351 - 367"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87675173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Metal-Coated Fullerenes C60Mn: Calculations for M = Be, Mg, Al AND n = 12, 20, 32 金属包覆富勒烯C60Mn: M = Be, Mg, Al和n = 12,20,32的计算
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351420
Z. Slanina, C. Miyajima, Xiang Zhao, F. Uhlík, L. Adamowicz, E. Ōsawa
{"title":"Metal-Coated Fullerenes C60Mn: Calculations for M = Be, Mg, Al AND n = 12, 20, 32","authors":"Z. Slanina, C. Miyajima, Xiang Zhao, F. Uhlík, L. Adamowicz, E. Ōsawa","doi":"10.1080/10641220009351420","DOIUrl":"https://doi.org/10.1080/10641220009351420","url":null,"abstract":"Abstract Semiempirical quantum-chemical PM3 calculations are reported for a relatively new class of exohedral metallo-fullerenes - metal-coated or metal-covered fullerenes: C60Mn. The exohedral species were recently observed, however, their geometrical and electronic structure is not known yet. In this paper, relatively-even metal-atom distributions over the fullerene rings are considered - such regular forms are computed for M= Be, Mg, Al. Three selected stoichiometrics are treated: C60M12, C60M20, and C60M32. The stoichiometrics correspond to the location of the metal atoms above the twelve pentagons, above the twenty hexagons, and above each of the thirty two rings of C60 This interesting arrangement over the rings is possible only for some types of atoms, while other elements are localized above bonds or atoms, or inside the cage, or even react and destroy the cage. Other limitation comes from the parametrization of the computational methods - the computations are performed with the PM3 semiempirical method and metal-layer atomization heats are used as a stability measure. Structural characteristics are presented, too. Considerable reductions of the cage symmetry are reported and their relationships to Jahn-Teller effect are discussed, too (no case of the icosahedral symmetry is found).","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"1 1","pages":"385 - 402"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86585592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Fullerene Research in the Czech Republic 捷克共和国的富勒烯研究
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351412
T. Braun
{"title":"Fullerene Research in the Czech Republic","authors":"T. Braun","doi":"10.1080/10641220009351412","DOIUrl":"https://doi.org/10.1080/10641220009351412","url":null,"abstract":"Abstract Fullerene Science and Technology, both the field and the journal, have observed considerable progress during the last few years. The field has continued to mature as witnessed by the many new and interesting results published in thousands of journal articles (1-3) and in a multitude of books and conference proceedings. The recognition of fullerene sciences as a self-containing field of research has been culminating in the awarding of the 1996 Chemistry Nobel Prize to Professors Robert S. Curl, Harold W. Kroto, and Richard E. Smailey.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"20 1","pages":"vii - vii"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88554738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermodynamic Properties of He@C60 He@C60的热力学性质
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351425
F. Uhlík, Z. Slanina, E. Ōsawa
{"title":"Thermodynamic Properties of He@C60","authors":"F. Uhlík, Z. Slanina, E. Ōsawa","doi":"10.1080/10641220009351425","DOIUrl":"https://doi.org/10.1080/10641220009351425","url":null,"abstract":"Abstract Contributions to thermodynamic properties of the endohedral He@C60, resulting from motion of He inside the cage, are calculated. The contribution to C v shows a maximum at low temperatures. The maxima for 3He@C60 and 4He@C60 are at about 41 K and 30 K, respectively.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"769 1","pages":"453 - 460"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76936861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 8
B3LYP/6-31G*//SAM1 Calculations of C36 Fullerene and quasi-Fullerene Cages B3LYP/6-31G*//SAM1 C36富勒烯和准富勒烯笼的计算
Fullerene Science and Technology Pub Date : 2000-07-01 DOI: 10.1080/10641220009351423
Z. Slanina, F. Uhlík, Xiang Zhao, H. Ueno, E. Ōsawa
{"title":"B3LYP/6-31G*//SAM1 Calculations of C36 Fullerene and quasi-Fullerene Cages","authors":"Z. Slanina, F. Uhlík, Xiang Zhao, H. Ueno, E. Ōsawa","doi":"10.1080/10641220009351423","DOIUrl":"https://doi.org/10.1080/10641220009351423","url":null,"abstract":"Abstract The recently isolated fullerene C36 is computed by the SAM1 method with energetics refined at the B3LYP/6-31G* level. Twelve low-energy cages are considered in detail, exhibiting both fullerene (pentagons and hexagons) and quasi-fullerene (also squares and heptagons) pattern. In contrast to other fullerene systems, the SAM1 and B3LYP/6-31G* methods do produce somewhat different energetics. Consequently, the equilibrium isomeric composition at high temperatures is different, too. In the best affordable B3LYP/6-31G* approach the fullerene cage with the topological D 6d symmetry represents the most populated species at high temperatures. Hence, an agreement with the solid-state NMR experiment is achieved at the B3LYP/6-31G* theoretical level.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"32 1","pages":"433 - 447"},"PeriodicalIF":0.0,"publicationDate":"2000-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84726841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Fullerene Research in Poland 富勒烯研究在波兰
Fullerene Science and Technology Pub Date : 2000-05-01 DOI: 10.1080/10641220009351409
A. Graja
{"title":"Fullerene Research in Poland","authors":"A. Graja","doi":"10.1080/10641220009351409","DOIUrl":"https://doi.org/10.1080/10641220009351409","url":null,"abstract":"Abstract Main results of the investigations of fullerene and its derivatives are briefly reviewed. Such topics as plasma spectroscopy, fullerenes and nanotubes formation, C60 carbyne knots, fullerene reduction and doping, charge transfer states and electroabsorption of C60, electrical conductivity, superconductivity, ESR properties, fullerene clathrates, C60/C70 complexes with organic donors, fullerene adducts, hydrogenated fullerenes, metallofullerenes and carbon nanotubes are discussed.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"19 1","pages":"187 - 223"},"PeriodicalIF":0.0,"publicationDate":"2000-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81565556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
A Model Compound Study About Carbon Black and Diene Rubber Interaction: The Reactivity of C60 Fullerene with Squalene 炭黑与二烯橡胶相互作用的模型化合物研究:C60富勒烯与角鲨烯的反应性
Fullerene Science and Technology Pub Date : 2000-05-01 DOI: 10.1080/10641220009351406
F. Cataldo
{"title":"A Model Compound Study About Carbon Black and Diene Rubber Interaction: The Reactivity of C60 Fullerene with Squalene","authors":"F. Cataldo","doi":"10.1080/10641220009351406","DOIUrl":"https://doi.org/10.1080/10641220009351406","url":null,"abstract":"Abstract The reaction between squalene and C60 fullerene was studied by electronic and FT-IR spectroscopy as well as by thermal analysis (TGA and DTA). This study was conducted to simulate in vitro, with model compounds, the interaction occuring during mixing between dienic rubber and carbon black. Squalene was used as model compound for dienic rubber and C60 fullerene as model compound for carbon black since fullerene-like sites have been recently identified on carbon black surface. The experimental results show that 2,5 molecules of C60 become chemically bound to each squalene molecule under thermo-oxidative conditions simulating part of the mixing cycle between rubber and carbon black. The implications of this result involve the explanation of the phenomenon known as “bound rubber”, which is the amount of chemisorbed polymer on filler surface after mixing, as well as the reinforcement effects observed by filling rubber with carbon black and the mechanical hysteresis of a rubber compound.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"25 1","pages":"153 - 164"},"PeriodicalIF":0.0,"publicationDate":"2000-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89978779","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
首页 上一页 下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：604180095
Book学术官方微信