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Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials最新文献

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Calculations of Molar Fractions of the IPR C78 Fullerenes IPR C78富勒烯摩尔分数的计算
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514151
F. Uhlík, Z. Slanina
{"title":"Calculations of Molar Fractions of the IPR C78 Fullerenes","authors":"F. Uhlík, Z. Slanina","doi":"10.1063/1.1514151","DOIUrl":"https://doi.org/10.1063/1.1514151","url":null,"abstract":"There are five isolated‐pentagon‐rule (IPR) satisfying isomers of C78. In contradiction to theoretical predictions, only three isomers were observed in experiments and the fourth one was not identified until very recently. In this work we calculate structural and energetic data of the five IPR C78 fullerenes, namely we optimized their geometries with the B3LYP density‐functional method using the standard 4‐31G basis set (B3LYP/4‐31G), calculated separation energies at the B3LYP/6‐311G* level (B3LYP/6‐311G*//B3LYP/4‐31G), estimated energies of low lying electronic states with the ZINDO semiempirical method and calculated harmonic vibrational frequencies with the semiempirical SAM1 method. From the obtained data we constructed chirality respecting isomeric partition functions and evaluated molar fractions in the equilibrium isomeric mixture for a wide temperature interval.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"27 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124626530","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
Alignment of Carbon Nanotubes in Macroscopic Fibers 碳纳米管在宏观纤维中的排列
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514187
M. Lucas, B. Vigolo, S. Badaire, D. Bolloc'h, A. Marucci, D. Durand, M. Hamilton, C. Zakri, P. Poulin, P. Launois
{"title":"Alignment of Carbon Nanotubes in Macroscopic Fibers","authors":"M. Lucas, B. Vigolo, S. Badaire, D. Bolloc'h, A. Marucci, D. Durand, M. Hamilton, C. Zakri, P. Poulin, P. Launois","doi":"10.1063/1.1514187","DOIUrl":"https://doi.org/10.1063/1.1514187","url":null,"abstract":"A simple spinning process has been recently developed to assemble carbon nanotubes into long macroscopic fibers. Due to the high aspect ratio of the nanotubes, the fiber’s physical properties are expected to depend significantly on the nanotube orientation. The alignment of the nanotubes is studied by X‐ray scattering. It is characterized by the Full Width at Half Maximum (FWHM) of the azimuthal intensity distribution. Our first studies gave FWHM≈75°. Treatments developed to improve nanotube alignment, such as solvent‐wetting or drawing of the fibers, are reported here. Results obtained from nanotubes synthesized by the arc‐discharge method and by the HiPCO process are discussed. Stretched fibers processed with HiPCO single‐wall nanotubes exhibit FWHMs as low as 32°. Moreover, the above‐mentioned treatments induce a substantial increase (by a factor 4) of their Young’s modulus. An example of electromechanical actuation is reported.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129100085","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: 7
Optimization of purification and selective burning of single-wall carbon nanotubes 单壁碳纳米管的提纯和选择性燃烧优化
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514137
E. Borowiak‐Palen, Xianjie Liu, T. Pichler, M. Knupfer, A. Graff, J. Fink, R. Kaleńczuk, O. Jost, W. Pompe
{"title":"Optimization of purification and selective burning of single-wall carbon nanotubes","authors":"E. Borowiak‐Palen, Xianjie Liu, T. Pichler, M. Knupfer, A. Graff, J. Fink, R. Kaleńczuk, O. Jost, W. Pompe","doi":"10.1063/1.1514137","DOIUrl":"https://doi.org/10.1063/1.1514137","url":null,"abstract":"Single wall carbon nanotubes produced by laser ablation were purified and selectively O2 treated. In this contribution we present a comparative study of the success of different multistep purification attempts. After optimization of the mentioned purification methods we can remove almost all catalyst metals and amorphous carbon in the samples. Chemical treatments and O2 burning lead to a selective creation of different SWNT. The results of the purification effort and selective burning were monitored by optical spectroscopy, TEM, SEM and atomic absorption spectroscopy (AAS).","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"13 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114364040","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
New Approach for Gas Phase Synthesis and Growth Mechanism of MoS2 Fullerene‐like Nanoparticles 气相合成二硫化钼类富勒烯纳米颗粒的新方法及生长机理
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514107
A. Zak, Y. Feldman, V. Alperovich, R. Rosentsveig, R. Tenne
{"title":"New Approach for Gas Phase Synthesis and Growth Mechanism of MoS2 Fullerene‐like Nanoparticles","authors":"A. Zak, Y. Feldman, V. Alperovich, R. Rosentsveig, R. Tenne","doi":"10.1063/1.1514107","DOIUrl":"https://doi.org/10.1063/1.1514107","url":null,"abstract":"Inorganic fullerene‐like (hollow onion‐like) nanoparticles (IF) and nanotubes are of significant interest over the past few years due to their unusual crystallographic morphology and their interesting physical properties. The synthesis of inorganic fullerene‐like spherical MoS2 nanoparticles (IF‐MoS2) of 5–300nm in diameter was studied in the present work. This process is based on the previous formation of suboxide (MoO3−x) 5–300nm nanoparticles and their subsequent sulfidization. During the sulfidization process the overall geometrical parameters of the suboxide nanoparticles are preserved. The oxide nanoparticles were obtained in‐situ by the condensation of the evaporated MoO3 powder precursor. The condensation was provoked not by cooling (conventional method for nano‐size particle formation), but by a chemical reaction (partial reduction of the MoO3 vapor by hydrogen). In this case the vapor pressure of the product (MoO2) was much lower than that of the precursor (MoO3). Based on the comprehensive unde...","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"31 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127759219","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
Towards Carbon Nanotube In‐plane Transistors 迈向碳纳米管平面内晶体管
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514174
P. Chiu, G. Duesberg, U. Dettlaff-weglikowska, S. Roth
{"title":"Towards Carbon Nanotube In‐plane Transistors","authors":"P. Chiu, G. Duesberg, U. Dettlaff-weglikowska, S. Roth","doi":"10.1063/1.1514174","DOIUrl":"https://doi.org/10.1063/1.1514174","url":null,"abstract":"Intermolecular carbon nanotube junctions were formed by coupling chemically functionalized nanotubes with molecular linkers. A T‐shape heterojunction can be formed by reacting chloride terminated nanotubes with aliphatic diamine. Electronic devices were prepared by adsorption of functionalized nanotube junctions on Si/SiO2 substrate followed by standard e‐beam lithography. The charge transport through the junction was fund to be strongly modified by the in‐plane nanotube mechanically, leading to pronounced metal‐insulator transition.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"51 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133144880","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
Characterization of oxidized SWCNTs by XPS 氧化SWCNTs的XPS表征
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514082
M. Holzinger, A. Hirsch, F. Hennrich, M. Kappes, A. Dziakova, L. Ley, R. Graupner
{"title":"Characterization of oxidized SWCNTs by XPS","authors":"M. Holzinger, A. Hirsch, F. Hennrich, M. Kappes, A. Dziakova, L. Ley, R. Graupner","doi":"10.1063/1.1514082","DOIUrl":"https://doi.org/10.1063/1.1514082","url":null,"abstract":"The chemistry of single walled carbon nanotubes is well developed since Haddon et al described the amidation of the carboxylic acid groups of oxidized SWCNTs. A large number of different reactions have previously been investigated. Covalent modifications of the sidewall with nitrenes, carbenes and radicals are also still possible. However, the characterization of functionalized nanotubes is still non‐trivial. H‐atoms of the addends can be investigated with proton NMR spectroscopy. The disadvantage of this method is that one can see the interaction between the addend and the tubes but not the tube itself. Using Raman‐ and NIR‐spectroscopy only the behavior of the nanotubes can be observed. For microscopic methods, one needs a significant large addend or atomic resolution. In addition to this we present a detailed description of the modified nanotubes with XPS spectroscopy. Here, we can describe the electronic structure and environment of the elements in the sample.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"8 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"128843125","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
Origin of the high‐energy Raman modes in single‐wall carbon nanotubes 单壁碳纳米管中高能拉曼模式的起源
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514139
J. Maultzsch, C. Thomsen, S. Reich, M. Machoň
{"title":"Origin of the high‐energy Raman modes in single‐wall carbon nanotubes","authors":"J. Maultzsch, C. Thomsen, S. Reich, M. Machoň","doi":"10.1063/1.1514139","DOIUrl":"https://doi.org/10.1063/1.1514139","url":null,"abstract":"We present a new interpretation of the origin of the first‐order Raman modes in single‐wall carbon nanotubes. Similar to the disorder‐induced D mode, the high‐energy modes are determined by double‐resonant scattering. Our model predicts an excitation‐energy dependence of the Raman frequencies, which we observe experimentally as well. We present preliminary results on the Raman spectra of metallic tubes.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"37 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115558999","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
Conduction in Polyacetylene Nanofibers at Low Temperatures 低温下聚乙炔纳米纤维的导电性能
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514167
A. B. Kaiser, Y. W. Park
{"title":"Conduction in Polyacetylene Nanofibers at Low Temperatures","authors":"A. B. Kaiser, Y. W. Park","doi":"10.1063/1.1514167","DOIUrl":"https://doi.org/10.1063/1.1514167","url":null,"abstract":"The current‐voltage (I‐V) characteristics of individual nanofibers of lightly‐doped polyacetylene show very strong nonlinearities. At low temperatures the I‐V characteristics are consistent with Zener‐type tunneling, and independent of temperature and magnetic field. These features suggest a novel conduction mechanism that involves tunneling of a segment of the conjugated bond system in the presence of an electric field, creating a pair of charged solitons.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"6 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124259353","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
Metallic Behavior and Localized States in Hexagonal C60 Polymer 六方C60聚合物的金属行为和局域态
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514150
V. V. Belavin, L. G. Bulusheva, A. V. Okotrub, T. Makarova
{"title":"Metallic Behavior and Localized States in Hexagonal C60 Polymer","authors":"V. V. Belavin, L. G. Bulusheva, A. V. Okotrub, T. Makarova","doi":"10.1063/1.1514150","DOIUrl":"https://doi.org/10.1063/1.1514150","url":null,"abstract":"Two hexagonal C60 polymers differing by an arrangement of intermolecular bonding were calculated using an empirical tight‐binding approximation. The hexagonal layer, where a [2+2] cycloaddition of C60 molecules is developed through 56/65 bonding, was found to have metallic behavior. Linking of a portion of C60 molecules through a single C‐C bond causes a localization of electron density from the highest occupied crystal orbital on a separate C60 carbon cage. The external magnetic field may result in unusual response for such type of polymer.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123609978","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
Dynamics of Diatomic Molecules in a Chemical Trap 化学陷阱中双原子分子的动力学
Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials Pub Date : 2002-10-02 DOI: 10.1063/1.1514066
M. Tomaselli
{"title":"Dynamics of Diatomic Molecules in a Chemical Trap","authors":"M. Tomaselli","doi":"10.1063/1.1514066","DOIUrl":"https://doi.org/10.1063/1.1514066","url":null,"abstract":"NMR data of hydrogen (H2, HD, and D2) trapped in the octahedral sites of solid C60 is shown. The trapped hydrogen can be considered as a prototype system to study the coupling between the nuclear spin and orientational (i.e. lattice) degrees of freedom of a molecular quantum object. Rotational‐state selective NMR spectra are obtained and lead to a map of the perturbed rotor wave functions. Cage confinement induces a squeezing of the rotational ground state which can be quantified by comparison with molecular‐beam data of the free molecules.","PeriodicalId":196292,"journal":{"name":"Structural and Electronic Properties of Molecular Nanostructures. XVI International Winterschool on Electronic Properties of Novel Materials","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2002-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122100208","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
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