Vibrational motions of buckminsterfullerene

doi:10.1016/0009-2614(87)80221-X

Chemical Physics Letters

Volume 137, Issue 3, 12 June 1987, Pages 291-294

https://doi.org/10.1016/0009-2614(87)80221-X Get rights and content

Abstract

A non-Cartesian coordinate system is developed which permits the vibrational motions of Buckminsterfullerene to be expressed in terms of four force constants. A 180 × 180 matrix is then derived which, when diagonalized, yields the complete vibrational spectrum. These results are compared with those obtained previously via a MNDO calculation.

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In addition to the aforementioned studies, the Raman and infrared spectra of fullerene molecules in different environmental conditions have been reported in the literature [511–514]. The first theoretical study to explain the vibrational motions of C60 was made by Wu et al. [515] using a classical force field model. They computed the vibrational eigenfrequencies of C60 by numerical diagonalization of a 180 × 180 matrix in which all elements are functions of the force constants.
It is an established paradigm in the emerging fields of nanoscience, nanotechnology and molecular engineering that a very important domain of fundamental research is associated with carbon-based materials. Ever since the discovery of the first member of the fullerene family (C₆₀) in 1985, and the subsequent discovery of the other members, fullerenes as a nanoscopic allotrope of carbon with anticipated extensive applications in all areas of nanoscience and nanotechnology (both industrial and medical), materials science and engineering, condensed matter physics and chemistry have occupied a central position in research activities across the globe. Detailed investigations, both experimental and theoretical/computational, into their morphology, mechanical, thermal, chemical, biological, electronic, optical and structural properties have led to the emergence of a well-established and independent science of fullerenes, providing very valuable information both in basic and applied sciences. A comprehensive review of these properties of fullerenes, particularly their applications in the above fields will provide valuable up-to-date and essential background information for engaging in new research in this field and also be able to develop new concepts and applications of these exotic carbon structures. For instance, a recent development is their applications in the emerging field of nanoneuroscience, a field interfacing nanoscience and neuroscience. In this extensive, albeit selective survey, related mainly to the C₆₀ fullerenes, the processes involving their experimental synthesis, theoretical formulation of their geometrical structures, their mechanical and thermal properties and nanomedical applications have been reviewed and summarized both within the experimental and theoretical/computational domains. Essential theoretical concepts, ranging from discrete atomistic molecular dynamics and molecular mechanics methods to continuum-based methods have been expounded in order to facilitate the pursuance of the reviewed literature and also to aid in the development of further research in this field.
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It readily provides intense charged carbon cluster beams, but as described both by these researchers and by Hahn et al. [7], the cluster ion distribution generally shows little favoritism toward any cluster - let alone C60. The negative clusters were extracted from the supersonic beam by a high-voltage pulse, directed down a 2 m flight tube, and individual clusters selected by a simple three-grid mass gate [5,32,36]. The selected clusters were then decelerated to 100-150 eV and allowed to drift through the laser detachment region of a time-of-flight UPS spectrometer.
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The available approaches of C60 and C70 vibration calculation all belong to quantum mechanical method. They can mainly be classified as the Icosahedral symmetry analysis (Harter and Weeks, 1989; Weeks and Harter, 1989), force field model (Wu et al., 1987; Cyvin et al., 1988; Jishi et al., 1993), modified neglect of diatomic overlap (MNDO) (Stanton and Newton, 1988), Quantum-mechanical Consistent Force Field Method for Pi-Electron Systems (QCFF/PI) (Negri et al., 1988), Austin Model 1 (AM1) (Slanina et al., 1989), density functional theory (Adams et al., 1991; Choi et al., 2000; Schettino et al., 2001; Sun and Kertesz, 2002; Schettino et al., 2002). The Finite Element Method is broadly applied to the structure mechanics analysis and electromagnetic analysis.
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C<inf>60</inf> reduces the flammability of polypropylene nanocomposites by in situ forming a gelled-ball network
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Vibrational motions of buckminsterfullerene

Abstract

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters