Ab initiocalculations of the structure and dynamics of C60and C3−60
作者:
R. Jones,
C.D. Latham,
M.I. Heggie,
V.J. B. Torres,
S. Öberg,
S.K. Estreicher,
期刊:
Philosophical Magazine Letters
(Taylor Available online 1992)
卷期:
Volume 65,
issue 6
页码: 291-298
ISSN:0950-0839
年代: 1992
DOI:10.1080/09500839208206000
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A local-density-functional cluster method is used to calculate the structure and vibrational modes of C60. We find C–C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprisingshorteningof the longer bonds. The second derivatives of the energy are evaluated and have enabled, for the first time,allthe normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.
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