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Ab initio approach to the structure and dynamics of metallofullerenes

Ab initio approach to the structure and dynamics of metallofullerenes , and La@C82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C60 case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C82, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Physics A: Materials Science Processing Springer Journals

Ab initio approach to the structure and dynamics of metallofullerenes

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References (1)

Publisher
Springer Journals
Copyright
Copyright © 1998 by Springer-Verlag
Subject
Physics; Condensed Matter Physics; Optical and Electronic Materials; Nanotechnology; Characterization and Evaluation of Materials; Surfaces and Interfaces, Thin Films; Operating Procedures, Materials Treatment
ISSN
0947-8396
eISSN
1432-0630
DOI
10.1007/s003390050670
Publisher site
See Article on Publisher Site

Abstract

, and La@C82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C60 case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C82, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage.

Journal

Applied Physics A: Materials Science ProcessingSpringer Journals

Published: Mar 1, 1998

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