نتایج جستجو برای: irp c80 fullerene isomers
تعداد نتایج: 15374 فیلتر نتایج به سال:
In this paper, a fast and complete method to enumerate fullerene structures is given. It is based on a top-down approach, and it is fast enough to generate, for example, all 1812 isomers of C60 in less than 20 seconds on an SGI-workstation. The method described can easily be generalised for 3-regular spherical maps with no face having more than 6 edges in its boundary. 3 Symbols: P : A calligra...
C₈₀ is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, but energy differences referring to all the configurations yield novel propositions about their part...
Inelastic neutron scattering, far-infrared spectroscopy, and cryogenic nuclear magnetic resonance are used to investigate the quantized rotation and ortho-para conversion of single water molecules trapped inside closed fullerene cages. The existence of metastable ortho-water molecules is demonstrated, and the interconversion of ortho-and para-water spin isomers is tracked in real time. Our inve...
Paramagnetic and variable temperature 13C and 45Sc nuclear magnetic resonance studies are performed for nitride clusterfullerenes MSc2N@C80 with icosahedral Ih(7) carbon cage, where M runs through all lanthanides forming nitride clusters. The influence of the endohedral lanthanide ions on the NMR spectral pattern is carefully followed, and dramatic differences are found in peak positions and li...
Paramagnetic and variable temperature C and Sc nuclear magnetic resonance studies are performed for nitride clusterfullerenes MSc2N@C80 with icosahedral Ih(7) carbon cage, where M runs through all lanthanides forming nitride clusters. The influence of the endohedral lanthanide ions on the NMR spectral pattern is carefully followed, and dramatic differences are found in peak positions and line w...
A new Sc3(C2)(CN)@Ih-C80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc3(C2)(CN)@Ih-C80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental (13)C NMR spectrum with two signals clearly confirms an icosahedral C80 cage, and theoretically calculated (13)C NMR peaks agree well with the experimental results. Fur...
Persistent homology is a relatively new tool often used for qualitative analysis of intrinsic topological features in images and data originated from scientific and engineering applications. In this article, we report novel quantitative predictions of the energy and stability of fullerene molecules, the very first attempt in using persistent homology in this context. The ground-state structures...
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